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CAS 1002752-55-7 (S)-2-(3-BROMOPHENYL)-3-(4-CHLOROPHENYL)PROPANOIC ACID molecular structure lightbox
CAS RN: 1002752-55-7

(S)-2-(3-BROMOPHENYL)-3-(4-CHLOROPHENYL)PROPANOIC ACID

  • Product code: SSC-000719
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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 1002752-55-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1002752-55-7 / (2S)-2-(3-bromophenyl)-3-(4-chlorophenyl)propanoic acid

2-(3-bromophenyl)-3-(4-chlorophenyl)propanoic acid | MFCD22885800 | SCHEMBL3475249

Standard CAS: 1002752-55-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1002752-55-7
Multi CAS
Yes
Molecular Formula
C15H12BrClO2
Molecular Weight
339.610000
Exact Mass
337.970920
SMILES
C1=CC(=CC(=C1)Br)[C@H](CC2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C15H12BrClO2/c16-12-3-1-2-11(9-12)14(15(18)19)8-10-4-6-13(17)7-5-10/h1-7,9,14H,8H2,(H,18,19)/t14-/m0/s1
InChIKey
HMACGKZYWDFEKR-AWEZNQCLSA-N
Synonyms
2-(3-bromophenyl)-3-(4-chlorophenyl)propanoic acid MFCD22885800 SCHEMBL3475249 AKOS017995316 SB50121

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
79.67
TPSA
37.3

LogP / Solubility

WLOGP
4.51
MLOGP
3.99
XLogP3
4.7
Consensus LogP
4.4
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.09
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.59

Drug-likeness / Medicinal Chemistry

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

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