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[ CAS No. 1262988-77-1 ] {[proInfo.proName]}

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Chemical Structure| 1262988-77-1
Chemical Structure| 1262988-77-1
Structure of 1262988-77-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1262988-77-1 ]

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Product Details of [ 1262988-77-1 ]

CAS No. :1262988-77-1 MDL No. :N/A
Formula : C13H18ClNO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :AZCDHMXJLATEFC-UHFFFAOYSA-N
M.W : 271.74 Pubchem ID :91844426
Synonyms :

Calculated chemistry of [ 1262988-77-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 74.88
TPSA : 60.77 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
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) : -0.47
Log Po/w (WLOGP) : 1.37
Log Po/w (MLOGP) : 1.27
Log Po/w (SILICOS-IT) : 1.34
Consensus Log Po/w : 0.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.28
Solubility : 14.3 mg/ml ; 0.0528 mol/l
Class : Very soluble
Log S (Ali) : -0.34
Solubility : 124.0 mg/ml ; 0.457 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.32
Solubility : 1.3 mg/ml ; 0.00478 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.03

Safety of [ 1262988-77-1 ]

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