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[ CAS No. 149353-72-0 ] {[proInfo.proName]}

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Chemical Structure| 149353-72-0
Chemical Structure| 149353-72-0
Structure of 149353-72-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 149353-72-0 ]

CAS No. :149353-72-0 MDL No. :MFCD10699395
Formula : C9H10ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :YGNBOTDTASINFL-UHFFFAOYSA-N
M.W : 199.63 Pubchem ID :52988140
Synonyms :

Calculated chemistry of [ 149353-72-0 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 54.9
TPSA : 49.33 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) : -8.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -1.09
Log Po/w (WLOGP) : 1.11
Log Po/w (MLOGP) : 1.28
Log Po/w (SILICOS-IT) : 1.53
Consensus Log Po/w : 0.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.67
Solubility : 43.0 mg/ml ; 0.215 mol/l
Class : Very soluble
Log S (Ali) : 0.54
Solubility : 699.0 mg/ml ; 3.5 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.36
Solubility : 0.863 mg/ml ; 0.00433 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 149353-72-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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