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Chemical Structure| 150054-50-5 Chemical Structure| 150054-50-5
Chemical Structure| 150054-50-5

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CAS No.: 150054-50-5

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Product Details of [ 150054-50-5 ]

CAS No. :150054-50-5
Formula : C8H10ClNO
M.W : 171.62
SMILES Code : OCC1=NC=C(C)C(Cl)=C1C
MDL No. :MFCD09859804
InChI Key :CQKHUAFREIMBJI-UHFFFAOYSA-N
Pubchem ID :9795246

Safety of [ 150054-50-5 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Calculated chemistry of [ 150054-50-5 ] Show Less

Physicochemical Properties

Num. heavy atoms 11
Num. arom. heavy atoms 6
Fraction Csp3 0.38
Num. rotatable bonds 1
Num. H-bond acceptors 2.0
Num. H-bond donors 1.0
Molar Refractivity 45.31
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

33.12 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.93
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

1.36
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

1.69
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

1.14
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

2.72
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.77

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.1
Solubility 1.37 mg/ml ; 0.00797 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-1.66
Solubility 3.77 mg/ml ; 0.022 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Very soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-3.24
Solubility 0.0988 mg/ml ; 0.000575 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.38 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.7

Application In Synthesis of [ 150054-50-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 150054-50-5 ]

[ 150054-50-5 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 187222-17-9 ]
  • [ 150054-50-5 ]
YieldReaction ConditionsOperation in experiment
In methanol; sodium borohydrid; water; EXAMPLE 7 Synthesis of 4-Chloro-2-hydroxymethyl-3,5-Lutidine 4-Chloro-2-ethoxycarbonyl-3,5-Lutidine (1 equivalent) was dissolved in methanol (4 volumes). The solution was cooled in an ice bath and while stirring sodium borohydride (1-4 eq.) was added in portions. The mixture was stirred and heated to reflux (80-85.image.C.). At the end of the reaction, the solvent was evaporated, water (2 volumes) was added and the product was extracted with toluene (2*4 volumes). The combined organic layers were stirred in an ice bath and HCl gas (1.2 eq.) was bubbled in solution. The 4-Chloro-2-hydroxymethyl-3,5-Lutidine hydrochloride salt was filtered, washed with toluene and dried at 50.image. C. at high vacuum. The product was obtained as a white solid in 85percent yield. In another work-up method the combined organic extracts were dried over sodium sulfate, filtered, and evaporated to yield the 4-Chloro-2-hydroxymethyl-3,5-Lutidine product as an off white solid; yield 85percent.
  • 2
  • BH3.THF [ No CAS ]
  • [ 447461-22-5 ]
  • [ 150054-50-5 ]
YieldReaction ConditionsOperation in experiment
51% In tetrahydrofuran; N-methyl-acetamide; tetrahydrofuran-water; EXAMPLE 13 Synthesis of 4-Chloro-2-hydroxymethyl-3,5-Lutidine from 2-carboxy-4-chloro-3,5-lutidine 2-carboxy-4-chloro-3,5-lutidine (1 eq.) was suspended in dry dimethylformamide and BH3.THF solution (1M in tetrahydrofuran, 3.5 eq.) was added. The mixture was heated to 60.image. C. and stirred under a nitrogen atmosphere until completion (1.5 hours). The mixture was cooled in an ice bath and THF/H2O (1:1) mixture (10 volumes) was added slowly. The aqueous layer was saturated with sodium chloride and the tetrahydrofuran layer was separated. The aqueous layer was extracted with ether. The combined organic extracts were dried over sodium sulfate, filtered and the solvent was evaporated under vacuum. The 4-Chloro-2-hydroxymethyl-3,5-Lutidine product was obtained in 51percent yield. Other specific intermediate (I) compounds can be prepared by persons skilled in the art having regard to the teachings herein.
  • 3
  • [ 150054-50-5 ]
  • [ 86604-78-6 ]
YieldReaction ConditionsOperation in experiment
55% With sodium methylate; In N-methyl-acetamide; methanol; water; EXAMPLE 8 Synthesis 2-hydroxymethyl-4-Methoxy-3,5-Lutidine In a round bottom flask equipped with a stirrer, a condenser and a nitrogen bubbler, <strong>[150054-50-5]4-Chloro-2-hydroxymethyl-3,5-Lutidine</strong> (1 eq.) was dissolved in Dimethylformamide (3-9 volumes) and Methanol (1.5-4.5 volumes). Sodium methoxide (4 eq.) was added and the temperature was raised to (95-100.image. C.). At the end of the reaction the solvent was distilled under vacuum. Water (2 volumes) was added to the residue and the product was extracted with dichloromethane (2*4 volumes). The combined organic extracts were dried over sodium sulfate, filtered and evaporated. The crude product, 2-hydroxymethyl-4-Methoxy-3,5-lutidine, was obtained in 55percent yield. In another work-up method, after evaporation of the dimethylformamide/methanol, water (2 volumes was added to the residue and the product was extracted with toluene (3*4 volumes). The organic extracts were combined and while cooling and stirring HCl gas (1.2 eq.) was bubbled into solution. The product 2-hydroxymethyl-4-Methoxy-3,5-lutidine hydrochloride salt was filtered and washed with toluene. The crude product was obtained as a white solid in 50percent yield.
YieldReaction ConditionsOperation in experiment
74% The orange coloured transparent solution was evaporated under vacuum. 100 ml of isopropyl alcohol were added to the product obtained to destroy moisture. A beige coloured suspension was obtained, was filtered and was washed with ethyl acetate. A white solid which was dried by a hot air flow was obtained. Yield about 74percent on obtaining 16.64 g of end product. Melting point: 192-200°C.
  • 5
  • [ 150054-50-5 ]
  • 4-chloro-2-(chloromethyl)-3,5-dimethylpyridine hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
84% With thionyl chloride; In N,N-dimethyl-formamide; toluene; at 15 - 30℃; for 4h; To a solution of <strong>[150054-50-5]4-chloro-2-hydroxymethyl-3,5-dimethylpyridine</strong> (60.7 g, 354 mmol) and DMF (0.25 ml_, 3.54 mmol) in toluene (200 mL) was added thionyl chloride (26.9 mL, 371 mmol) over 2 h at 15-30 0C. After stirring for 2 more h at ambient temperature, ethanol (6 mL) was added to the thick slurry. The solids were filtered off at about 10 0C, washed with toluene (80 mL) and dried at 40 0C in vacuo to give 4-chloro-2-chloromethyl-3,5-dimethylpyridinium chloride as an off-white solid (m. p. 195-196 0C); yield 66.5 g (84percent).1H-NMR (200 MHz, DMSO-d6): delta= 2.36 (s, 3H), 2.46 (s, 3H), 4.93 (s, 2H), 8.44 (s, 1 H), 8.79 (br s, 1 H); LC-MS: MH+ = 190/192/194
With thionyl chloride; In N-methyl-acetamide; dichloromethane; ethyl acetate; EXAMPLE 27 4-CHLORO-2-CHLOROMETHYL-3,5-DIMETHYLPYRIDINE HYDROCHLORIDE 23 ml of CH2Cl2 and 0.8 ml (0.0103 mole) of dimethylformamide were added over 16 g (0.0769 mole) of <strong>[150054-50-5]4-chloro-2-hydroxymethyl-3,5-dimethylpyridine</strong>. 8.2 ml of thionyl chloride (0.1135 mole) were added over the suspension in 9 minutes at room temperature with stirring. The reaction was exothermic and temperature was held between 25-30°C during the addition. The system was held for 2 hours 30 minutes at room temperature and thereafter held at reflux for 20 minutes. 4.5 ml of CH2Cl2 were distilled (internal temperature 45°C) and 45.5 ml of ethyl acetate were added to give a yellow coloured suspension. It was cooled to 20-25°C, was filtered and washed with ethyl acetate. It was allowed to dry under vacuum at room temperature. 16.61 g of white solid were obtained, representing a 95percent yield. Melting point: 142-154°C.
  • 6
  • [ 109371-20-2 ]
  • [ 150054-50-5 ]
YieldReaction ConditionsOperation in experiment
100% At 90-95 0C, a solution of 4-chloro-2,3,5-trimethylpyridine-Lambda/-oxide (60.0 g, 350 mmol) in toluene (920 mL), which was kept at about 60 0C, was added over 7 h to acetic anhydride (232 mL). Under vacuum at about 60 0C, the reaction mixture was concentrated until 820 mL had been distilled off. Toluene (840 mL) was added and, again, solvents were distilled off (940 mL). Then, toluene (180 mL) and 40percent aqueous NaOH (80 mL) were added before the reaction mixture was heated at 50 0C for about 15 h. After addition of saturated aqueous sodium bicarbonate (120 mL), the phases were separated and the aqueous layer was extracted once more with toluene (80 mL). Finally, the combined organic phase was washed with saturated aqueous sodium bicarbonate (120 mL) and evaporated to dryness to give 4-chloro-2-hydroxymethyl-3,5-dimethylpyridine as a brownish oil which solidified upon standing; yield 61.8 g (quantitative).1H-NMR (200 MHz, DMSO-d6): delta= 2.30 (s, 3H), 2.36 (s, 3H), 4.58 (br s, 2H), 5.11 (br s, 1H), 8.27 (s, 1 H); LC-MS: MH+ = 172/174.
 

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