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[ CAS No. 811-93-8 ] {[proInfo.proName]}

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Chemical Structure| 811-93-8
Chemical Structure| 811-93-8
Structure of 811-93-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 811-93-8 ]

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Product Details of [ 811-93-8 ]

CAS No. :811-93-8 MDL No. :MFCD00008054
Formula : C4H12N2 Boiling Point : No data available
Linear Structure Formula :NH2CH2C(NH2)(CH3)CH3 InChI Key :OPCJOXGBLDJWRM-UHFFFAOYSA-N
M.W : 88.15 Pubchem ID :13128
Synonyms :

Calculated chemistry of [ 811-93-8 ]      Expand+

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 : 52.04 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.35
Log Po/w (XLOGP3) : -1.04
Log Po/w (WLOGP) : -0.32
Log Po/w (MLOGP) : -0.18
Log Po/w (SILICOS-IT) : -0.82
Consensus Log Po/w : -0.2

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.33
Solubility : 190.0 mg/ml ; 2.16 mol/l
Class : Highly soluble
Log S (Ali) : 0.44
Solubility : 240.0 mg/ml ; 2.72 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.29
Solubility : 45.4 mg/ml ; 0.515 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.0

Safety of [ 811-93-8 ]

Signal Word:Danger Class:8,3
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 UN#:2734
Hazard Statements:H225-H314 Packing Group:Ⅱ
GHS Pictogram:

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   1~4

  • 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)<+>
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