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[ CAS No. 136592-00-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 136592-00-2
Chemical Structure| 136592-00-2
Chemical Structure| 136592-00-2
Structure of 136592-00-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 136592-00-2 ]

CAS No. :136592-00-2 MDL No. :MFCD11847729
Formula : C7H5Cl2NO Boiling Point : -
Linear Structure Formula :- InChI Key :PALWQAXUGVUEIR-UHFFFAOYSA-N
M.W : 190.03 Pubchem ID :10797730
Synonyms :

Calculated chemistry of [ 136592-00-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.24
TPSA : 29.96 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 2.12
Log Po/w (WLOGP) : 2.16
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 2.8
Consensus Log Po/w : 1.91

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.63
Solubility : 0.45 mg/ml ; 0.00237 mol/l
Class : Soluble
Log S (Ali) : -2.38
Solubility : 0.792 mg/ml ; 0.00417 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.61
Solubility : 0.0463 mg/ml ; 0.000244 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 136592-00-2 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P270-P271-P280-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501 UN#:3261
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 136592-00-2 ]

* 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 [ 136592-00-2 ]
  • Downstream synthetic route of [ 136592-00-2 ]

[ 136592-00-2 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 5326-23-8 ]
  • [ 79-37-8 ]
  • [ 136592-00-2 ]
YieldReaction ConditionsOperation in experiment
97%
Stage #1: for 2.5 h;
Stage #2: With diazomethyl-trimethyl-silane In dichloromethane; N,N-dimethyl-formamide for 2 h;
Example 34
((2S,5S)-2-{5-[4-(5-{2-[(S)-1-((8)-2-Methoxycarbonylamino-3-methyl-butyryl)-pyrrolidin-2-yl]-3H-imidazol-4-yl}-pyridin-2-yl)-phenyl]-1H-imidazol-2-yl}-4-oxo-1,2,4,5,6,7-hexahydro-azepino[3,2,1-hi]indol-5-yl)-carbamic acid methyl ester
A suspension of 6-chloronicotinic acid (1.58 g, 10.0 mmol) in methylene chloride (50 ml) and DMF (4 drops) was treated with oxalyl chloride (1.53 g, 12.0 mmol).
Stir the reaction mixture for 2.5 h and add trimethylsilyldiazomethane (25 ml, 2.0M solution, 50.1 mmol).
Stir the reaction for 2 h and pass HCl gas through the mixture for 10 min.
The reaction mixture was washed with a saturated sodium bicarbonate solution, a saturated sodium chloride solution and dried over magnesium sulfate, filtered and concentrated to afford, 2-chloro-1-(6-chloropyridin-3-yl)ethanone as a light brown solid, (1.85 g, 97percent): ESI-LRMS m/e calcd for C7H5Cl2NO [M+] 190, found 191 [M+H']
Reference: [1] Patent: US2012/230951, 2012, A1, . Location in patent: Page/Page column 96
  • 2
  • [ 58757-38-3 ]
  • [ 18107-18-1 ]
  • [ 23794-13-0 ]
  • [ 136592-00-2 ]
Reference: [1] Patent: US2012/245172, 2012, A1, . Location in patent: Page/Page column 47-48
[2] Patent: WO2012/126922, 2012, A1, . Location in patent: Page/Page column 83; 84
  • 3
  • [ 53939-30-3 ]
  • [ 67442-07-3 ]
  • [ 136592-00-2 ]
Reference: [1] Organic Process Research and Development, 2010, vol. 14, # 6, p. 1326 - 1336
  • 4
  • [ 186581-53-3 ]
  • [ 5326-23-8 ]
  • [ 136592-00-2 ]
Reference: [1] Journal of Antibiotics, 1995, vol. 48, # 11, p. 1336 - 1344
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