CAS 14437-17-3 CHLORFENPROP-METHYL molecular structure

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CAS RN: 14437-17-3

CHLORFENPROP-METHYL

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Product code: starshine_CAS14437-17-3
Purity/Analytical Methods: >99.0%

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14437-17-3 / methyl 2-chloro-3-(4-chlorophenyl)propanoate

Standard CAS: 14437-17-3 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

14437-17-3

Multi CAS

Molecular Formula

C10H10Cl2O2

Molecular Weight

233.090000

Exact Mass

232.005785

SMILES

COC(=O)C(CC1=CC=C(C=C1)Cl)Cl

InChI

InChI=1S/C10H10Cl2O2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6H2,1H3

InChIKey

YJKIALIXRCSISK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.3

Rotatable bonds

H-bond acceptors

Molar refractivity

56.81

TPSA

26.3

LogP / Solubility

WLOGP

2.66

MLOGP

2.35

XLogP3

3.4

Consensus LogP

2.8

Log S (ESOL)

-3.08

Class (ESOL)

Poorly soluble

Log S (Ali)

-3.39

Class (Ali)

Poorly soluble

Log S (SILICOS-IT)

-3.75

Class (SILICOS-IT)

Poorly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-2.25

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

Safety & Transport

Pictogram(s)

Irritant Environmental Hazard

Signal

Warning

GHS Hazard Statements

H302: Harmful if swallowed [Warning Acute toxicity, oral] H312: Harmful in contact with skin [Warning Acute toxicity, dermal] H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

Precautionary Statement Codes

P264, P270, P273, P280, P301+P317, P302+P352, P317, P321, P330, P362+P364, P391, and P501