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[ CAS No. 1261737-95-4 ] 2-(5-Chloropyrimidin-4-yl)acetonitrile

Cat. No.: A346378
Chemical Structure| 1261737-95-4
Chemical Structure| 1261737-95-4
Structure of 1261737-95-4 * Storage: Inert atmosphere,2-8°C

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Product Details of [ 1261737-95-4 ]

CAS No. :1261737-95-4 MDL No. :MFCD18415907
Formula : C6H4ClN3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :HSXNXCMGGODPSW-UHFFFAOYSA-N
M.W : 153.57 Pubchem ID :71628810
Synonyms :

Calculated chemistry of [ 1261737-95-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.56
TPSA : 49.57 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : 0.52
Log Po/w (WLOGP) : 1.2
Log Po/w (MLOGP) : -0.08
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 0.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.5
Solubility : 4.88 mg/ml ; 0.0318 mol/l
Class : Very soluble
Log S (Ali) : -1.13
Solubility : 11.3 mg/ml ; 0.0738 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.74
Solubility : 0.278 mg/ml ; 0.00181 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 1261737-95-4 ]

Signal Word:Warning Class:
Precautionary Statements:P280 UN#:
Hazard Statements:H302+H312+H332 Packing Group:
GHS Pictogram:
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