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Chemical Structure| 811-93-8 Chemical Structure| 811-93-8

Structure of 811-93-8

Chemical Structure| 811-93-8

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CAS No.: 811-93-8

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Product Details of [ 811-93-8 ]

CAS No. :811-93-8
Formula : C4H12N2
M.W : 88.15
SMILES Code : CC(N)(C)CN
MDL No. :MFCD00008054
InChI Key :OPCJOXGBLDJWRM-UHFFFAOYSA-N
Pubchem ID :13128

Safety of [ 811-93-8 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H225-H314
Precautionary Statements:P210-P233-P240-P241+P242+P243-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P370+P378-P403+P235-P405-P501
Class:8(3)
UN#:2734
Packing Group:Ⅱ

Computational Chemistry of [ 811-93-8 ] Show Less

Physicochemical Properties

Num. heavy atoms 6
Num. arom. heavy atoms 0
Fraction Csp3 1.0
Num. rotatable bonds 1
Num. H-bond acceptors 2.0
Num. H-bond donors 2.0
Molar Refractivity 26.79
TPSA ?

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

52.04 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.35
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

-1.04
Log Po/w (WLOGP)?

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

-0.32
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.

-0.18
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

-0.82
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

-0.2

Water Solubility

Log S (ESOL):?

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

0.33
Solubility 190.0 mg/ml ; 2.16 mol/l
Class?

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

Highly soluble
Log S (Ali)?

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

0.44
Solubility 240.0 mg/ml ; 2.72 mol/l
Class?

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

Highly 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

-0.29
Solubility 45.4 mg/ml ; 0.515 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

 No
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.

-7.58 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

 2.0
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)

 1.0

Application In Synthesis of [ 811-93-8 ]

* 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 [ 811-93-8 ]

[ 811-93-8 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 24686-78-0 ]
  • [ 811-93-8 ]
  • [ 80028-50-8 ]
  • 2
  • [ 28170-07-2 ]
  • [ 811-93-8 ]
  • [ 156892-82-9 ]
YieldReaction ConditionsOperation in experiment
87% Example 2: Synthesis of compound 22.28 g (10 mmol) benzyl phenylcarbonate was dissolved in 20 ml ethanol and 1.03 ml (10 mmol) 1,2-diamino-l-methylpropane was added dropwise and stirred at RT overnight. The mixture was diluted with 25 ml water and acidified with 1M HC1 until pH < 3 and extracted with DCM. The aqueous phase was basified with 4M NaOH and extracted with DCM. The extract was dried with MgS04 and concentrated in vacuo. This gave 1.93 g (87%) monoprotected diamine. This material was dissolved in 25 ml dioxane, 2.028 g (10.5 mmol) Boc20 and 0.12 g (1 mmol) DMAP were added and the reaction was stirred at RT overnight. The mixture was concentrated in vacuo and purified by column chromatography (Si02, ether/heptane, 1 :0 to 7:3) to give 1.13 g (40%) of diprotected diamine. The diprotected diamine was dissolved in 10 ml dry DMF, 1.1 ml (17.5 mmol) iodomethane was added and the reaction mixture cooled in ice. 0.50 g (10.5 mmol) sodium hydride (60% in oil) was added in portions and stirred in ice for 2 hrs. The mixture was warmed to RT, quenched with 10 ml saturated NH4C1 and 50 ml water, extracted with ethyl acetate, dried with MgS04 and concentrated in vacuo. The product was purified by column chromatography (Si02, DCM/ethyl acetate, 1 :0 to 50:1) to give 0.358 g (29%) of Cbz-protected compound 2. 1H-NMR (300 MHz, CDC13): delta = 1.29 (s, 3H, Me), 1.35 (s, 3H, Me), 1.46 (s, 9H, Boc), 2.82/2.86 (s, 3H, Me, Z/E), 2.93 (s, 3H, Me), 3.72 (s, 2H, CH2N), 5.12 (s, 2H, benzyl), 7.35 (m, 5H, Phe). This material was dissolved in 20 ml methanol, 0.04 g Pd/C was added, the mixture was stirred under hydrogen for 3 hrs, filtered, and the filtrate concentrated. This gave 0.21 g (100%) of compound 2. MS (ESI): m/z = 217.2 (M+H+).
  • 3
  • [ 1120-95-2 ]
  • [ 811-93-8 ]
  • 2-amino-2-methyl-N-(3-pyridazinyl)propylamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% With N-ethyl-N,N-diisopropylamine; at 170℃; Reference example 99:; 2-Amino-2-methyl-N-(3-pyridazinyl)propylamine[0311] To <strong>[1120-95-2]3-<strong>[1120-95-2]chloropyridazine</strong></strong> (770 mg, 6.70 mmol) described in WO 97/24124 were added 1,2-diamino-2-methylpropane (1.39 mL, 13.5 mmol) and [0312] N,N-diisopropylethylamine (3.48 mL, 20.0 mmol), and the mixture was stirred at 170 DEG C overnight. The reaction mixture was concentrated, and the obtained residue was purified by silica gel column chromatography [Chromatrex (registered trademark)NH Fuji Silysia, ethyl acetate to ethyl acetate/methanol=9/1] to obtain the title compound (948 mg, 5.71 mmol).yield: 85percent<1>H NMR (CDCl3) delta (ppm): 8.50 (1H, dd, J = 4.3, 1.4 Hz), 7.13 (1H, dd, J = 8.9, 4.3 Hz), 6.71 (1H, dd, J = 8.9, 1.4 Hz), 5.43 (1H, m), 3.36 (2H, d, J = 5.9 Hz), 1.20 (6H, s).APCIMS (m/z): 167 (M + H)<+>
  • 4
  • [ 383-31-3 ]
  • [ 811-93-8 ]
  • 1-[4-(N,N-dimethylaminosulfonyl)anilino]-2-methyl-2-propylamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
35% 2) To <strong>[383-31-3]4-fluoro-1-(N,N-dimethylaminosulfonyl)benzene</strong> (2.03 g, 10.0 mmol) were added diisopropylethylamine (2.26 mL, 13.0 mmol) and 1,2-diamino-2-methylpropane (3.14 mL, 30.0 mmol), and the mixture was heated with stirring at 170 DEG C for 10 hours. To the mixture was added a 2 mol/L aqueous sodium hydroxide solution, and the aqueous layer was extracted with chloroform. The organic layer was washed with saturated brine, and dried over anhydrous magnesium sulfate. The solvent was evaporated under reduced pressure. The obtained residue was purified by silica gel column chromatography. (Chromatorex (registered trademark) NH, Fuji Silysia, hexane/chloroform = 1/1) to obtain the title compound (956 mg, 3.52 mmol).yield: 35%<1>H NMR (CDCl3) delta (ppm) : 7.55 (2H, d, J = 9.2 Hz), 6.64 (2H, d, J = 9.2 Hz), 4.83 (1H, t, J = 5.7 Hz), 3.00 (2H, d, J = 5.7 Hz), 2.66 (6H, s), 1.21 (6H, s).APCIMS (m/z): 272 (M + H)<+>
  • 5
  • [ 102153-63-9 ]
  • [ 811-93-8 ]
  • [ 229955-06-0 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In dichloromethane; water; ?Step 1? Synthesis of 2-amino-1-[N-(6-chloronaphthalen-2-ylsulfonyl)]amino-2-methylpropane To a solution in anhydrous methylene chloride (40 ml) of 1,2-diamino-2-methylpropane (0.44 ml) and triethylamine (0.80 ml), a solution of 6-chloronaphthalen-2-ylsulfonyl chloride (1.0 g) in anhydrous methylene chloride (20 ml) was added dropwise under cooling with ice. The mixture was stirred for 45 minutes under cooling with ice, then for 1 hour at room temperature. Thereafter, the reaction mixture was cooled with ice, water was added, and extraction with methylene chloride was conducted. The methylene chloride layer was washed with saturated sodium chloride, dried with anhydrous sodium sulfate, and the solvent was distilled off under reduced pressure. The residue was purified by silica gel column chromatography (eluding solvents; methylene chloride:methanol = 90:10) to give the titled compound (1.09 g). NMR spectrum ( CDCl3) δ ppm: 8. 39 (1H, s), 7. 96 (1H, d d, J=2, 9Hz), 7. 89~7. 79 (3H, m), 7. 51 (1H, dd, J=2, 9H z), 2. 93 (2H, s), 1. 27 (6H, s)
  • 6
  • [ 1071017-49-6 ]
  • [ 811-93-8 ]
  • [ 1071015-25-2 ]
YieldReaction ConditionsOperation in experiment
84% at 90℃; for 5h;Product distribution / selectivity; Example 1 : 2-Methyl-N*1*-(3-pyridin-4-yl-[2,6]naphthyridin-1-yl)-propane-1 ,2-diamine; Method A; A solution of 1-chloro-3-pyridin-4-yl-[2,6]naphthyridine (150 mg, 0.559 mmol) in 1-methyl-1 ,2- diaminopropane (2 ml_) is stirred for 5 h at 900C (alternatively, 1-Methyl-pyrrolidin-2-one is used as solvent). The reaction mixture is cooled to rt and concentrated under reduced pressure. The residue is purified by FCC (SiO2, gradient elution, CH2CI2 / CH2CI2:NH3 (2 M in MeOH) (9:1 ) 100:0 → 0:100, 30 min) to yield the title compound (145 mg, 0.470 mmol, 84%) as a pale yellow foam. 1H-NMR (400 MHz, DMSO-d6, 298 K): 1.1 1 (s, 6H), 1.78 (s, NH), 3.61 (C/, 2H), 7.62 (f, NH), 7.83 (S, 1 H), 8.10 (c/, 2H), 8.26 (c/, 1 H), 8.61 (c/, 1 H), 8.67 (c/, 2H), 9.20 (s, 1 H). MS: 294.2 [M+1]+. Alternatively, the crude product is purified by preparative reverse- phase HPLC (Waters) to give the title compound as the TFA salt.
 

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