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CAS 103040-42-2 2-(3-CHLORO-PHENYL)-PROPIONIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 103040-42-2

2-(3-CHLORO-PHENYL)-PROPIONIC ACID METHYL ESTER

  • Product code: SSC-004485
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 103040-42-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

103040-42-2 / methyl 2-(3-chlorophenyl)propanoate

Methyl 3-(3-chlorophenyl)propanoate | Benzenepropanoic acid, 3-chloro-, methyl ester | MFCD04114353

Standard CAS: 103040-42-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
103040-42-2
Multi CAS
Yes
Molecular Formula
C10H11ClO2
Molecular Weight
198.640000
Exact Mass
198.044757
SMILES
CC(C1=CC(=CC=C1)Cl)C(=O)OC
InChI
InChI=1S/C10H11ClO2/c1-7(10(12)13-2)8-4-3-5-9(11)6-8/h3-7H,1-2H3
InChIKey
JQQFQGADNSHPPM-UHFFFAOYSA-N
Synonyms
Methyl 3-(3-chlorophenyl)propanoate Benzenepropanoic acid, 3-chloro-, methyl ester MFCD04114353 Methyl 3-(3-Chlorophenyl)-propanoate SCHEMBL9545043

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
51.88
TPSA
26.3

LogP / Solubility

WLOGP
2.62
MLOGP
2.3
XLogP3
2.9
Consensus LogP
2.61
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
Class (SILICOS-IT)
Poorly soluble

ADME

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)
-2.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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