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Chemical Structure| 127978-70-5 Chemical Structure| 127978-70-5
Chemical Structure| 127978-70-5

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CAS No.: 127978-70-5

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Product Details of [ 127978-70-5 ]

CAS No. :127978-70-5
Formula : C7H9NO2
M.W : 139.15
SMILES Code : OCC1=NC=C(OC)C=C1
MDL No. :MFCD08235020
InChI Key :YSGIZFIQWAPBLG-UHFFFAOYSA-N
Pubchem ID :12214020

Safety of [ 127978-70-5 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Calculated chemistry of [ 127978-70-5 ] Show Less

Physicochemical Properties

Num. heavy atoms 10
Num. arom. heavy atoms 6
Fraction Csp3 0.29
Num. rotatable bonds 2
Num. H-bond acceptors 3.0
Num. H-bond donors 1.0
Molar Refractivity 36.86
TPSA ?

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

42.35 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.68
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

-0.03
Log Po/w (WLOGP)?

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

0.43
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.

-0.39
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

1.17
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.57

Water Solubility

Log S (ESOL):?

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

-1.0
Solubility 14.0 mg/ml ; 0.101 mol/l
Class?

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

Very soluble
Log S (Ali)?

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

-0.41
Solubility 54.2 mg/ml ; 0.39 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

-1.95
Solubility 1.55 mg/ml ; 0.0111 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.

-7.17 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)

 1.63

Application In Synthesis of [ 127978-70-5 ]

* 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.

  • Upstream synthesis route of [ 127978-70-5 ]

[ 127978-70-5 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 75342-32-4 ]
  • [ 127978-70-5 ]
YieldReaction ConditionsOperation in experiment
93% With water; potassium hydroxide In methanol for 2 h; Reflux To a solution of compound 12 (1.40 g, 7.7 mmol) in MeOH (30 mL) was added an excess of KOH and the mixture was refluxed 2 h. The solvent was removed in vacuo, and the residue was partitioned between CH2Cl2 (20 mL) and H2O (20 mL). The separated organic phase was dried (Na2SO4) and concentrated in vacuo to give compound 13 as a pale yellow oil (1.00 g, 93percent yield). 1H NMR (CDCl3): δ 1.82 (s, 1H), 3.87 (s, 3H), 4.70 (s, 2H), 7.18-7.24 (m, 2H), 8.25 (1H, J = 2.8 Hz); GC/MS m/z 140 (M++1, 3) 139 (M+, 44), 138 (100), 110 (71).
56% at 105℃; for 1.33333 h; 4)
(5-Methoxy-pyridin-2-yl)-methanol
Acetic acid 5-methoxy-pyridin-2-ylmethyl ester (10.5 g, 58 mmol) was dissolved in HCl (25percent, 30 ml) and the resultant reaction mixture was stirred at ca. 105° C. for 80 min under an argon atmosphere.
Solid NaHCO3 was added in portions followed by aqueous K2CO3 solution to achieve an alkaline pH 10.
This resultant mixture was extracted with ethyl acetate (4*) and the combined organic extracts were washed with water, brine, dried (MgSO4) filtered and then concentrated under reduced pressure.
The crude oil was purified over silica gel (ethyl acetate/n-heptane 1:1 to 2:1): yellow solid 4.8 g (56percent);
1H NMR δ (CDCl3) δ 3.8 (br, 1H), 3.86 (s, 3H), 7.21 (m, 2H), 8.24 (m, 1H); MS: m/e=138.0 (M), 110.0 (M-CO).
References: [1] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 14, p. 3913 - 3924.
[2] Patent: US6194437, 2001, B1, .
[3] Patent: US2006/14945, 2006, A1, . Location in patent: Page/Page column 40.
[4] Journal of Medicinal Chemistry, 1992, vol. 35, # 3, p. 438 - 450.
[5] Patent: WO2007/120729, 2007, A2, . Location in patent: Page/Page column 40.
  • 2
  • [ 29681-39-8 ]
  • [ 127978-70-5 ]
YieldReaction ConditionsOperation in experiment
78% With diisobutylaluminium hydride In toluene at -78 - 0℃; Inert atmosphere 5-methoxypyridine-2-carboxylic acid methyl ester 8 (6.2 g, 37.1 mmol) was dissolved in toluene (370 ml) under a nitrogen atmosphere and cooled to -78°C. 1.0 M diisobutylaluminum hydride in toluene (130 ml, 130.0 mmol) was added through a syringe and the mixture was stirred at 0°C for 90 minutes. The mixture was then quenched with 300 ml of saturated aqueous potassium sodium tartrate and warmed to 25 °C for 1 hour. The reaction mixture was extracted three times with ethyl acetate. The organic extracts were combined, washed with brine, dried over anhydrous MgSO4, filtered, and concentrated in vacuo. The residue was purified by flash chromatography on silica gel using 0-10percent methanol in ethyl acetate to give the title compound as a pale yellow solid (4.0 g, 78percent). 1H NMR (CD3COCD3) δ: 8.19 (d, J = 2.93 Hz, 1H), 7.43 (d, J = 8.61 Hz, 1H), 7.34 (dd, J = 8.61, 2.93 Hz, 1H), 4.66 (s, 2H), 3.85 (s, 3H).
References: [1] Tetrahedron Letters, 2011, vol. 52, # 1, p. 122 - 124.
  • 3
  • [ 22187-96-8 ]
  • [ 127978-70-5 ]
YieldReaction ConditionsOperation in experiment
90% With sodium tetrahydroborate In methanol at 0℃; for 0.166667 h; To a mixture of 5-methoxypicolinaldehyde (326mgs, 2.36mmol) in MeOH (10 mL) was added NaBH4 (71.9 mg, 1.90 mmol) at O0C. The mixture was stirred at O0C for 10 min after concentration in vacuo, the residue was purified with ISCO MPLC (40-80percent EtOAc/hexane) to yield the title compound as a colorless oil (298 mg, 90 percent). 1H NMR (CDCl3) 68.28 (d, 1 H), 7.09 - 7.27 (m, 2 H), 4.73 (s, 2 H), 3.89 (s, 3 H). MS (M+H+) = 140.
References: [1] Patent: WO2009/27746, 2009, A1, . Location in patent: Page/Page column 111.
  • 4
  • [ 35392-66-6 ]
  • [ 127978-70-5 ]
References: [1] Tetrahedron Asymmetry, 2001, vol. 12, # 7, p. 1047 - 1054.
[2] Bioorganic and Medicinal Chemistry, 2005, vol. 13, # 24, p. 6763 - 6770.
[3] Journal of Medicinal Chemistry, 1992, vol. 35, # 3, p. 438 - 450.
[4] Patent: WO2007/96763, 2007, A2, . Location in patent: Page/Page column 61.
[5] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 14, p. 3913 - 3924.
[6] Patent: WO2007/120729, 2007, A2, .
  • 5
  • [ 1121-78-4 ]
  • [ 127978-70-5 ]
References: [1] Bioorganic and Medicinal Chemistry, 2005, vol. 13, # 24, p. 6763 - 6770.
[2] Tetrahedron Asymmetry, 2001, vol. 12, # 7, p. 1047 - 1054.
[3] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 14, p. 3913 - 3924.
[4] Patent: WO2007/120729, 2007, A2, .
  • 6
  • [ 55270-47-8 ]
  • [ 127978-70-5 ]
References: [1] Bioorganic and Medicinal Chemistry, 2005, vol. 13, # 24, p. 6763 - 6770.
[2] Tetrahedron Asymmetry, 2001, vol. 12, # 7, p. 1047 - 1054.
[3] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 14, p. 3913 - 3924.
[4] Patent: WO2007/120729, 2007, A2, .
 

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