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CAS 153184-13-5 2-(2-BroMophenyl)propanoic acid molecular structure lightbox
CAS RN: 153184-13-5

2-(2-BroMophenyl)propanoic acid

  • Product code: SSC-062730
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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 153184-13-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

153184-13-5 / 2-(2-bromophenyl)propanoic acid

Standard CAS: 153184-13-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
153184-13-5
Multi CAS
No
Molecular Formula
C9H9BrO2
Molecular Weight
229.070000
Exact Mass
227.978590
SMILES
CC(C1=CC=CC=C1Br)C(=O)O
InChI
InChI=1S/C9H9BrO2/c1-6(9(11)12)7-4-2-3-5-8(7)10/h2-6H,1H3,(H,11,12)
InChIKey
HAZQYHDLSHWBEF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.19
TPSA
37.3

LogP / Solubility

WLOGP
2.64
MLOGP
2.32
XLogP3
2.6
Consensus LogP
2.52
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
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)
-2.24

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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