[email protected]
CAS 1785122-31-7 Benzeneacetic acid, 2-bromo-6-chloro-α-methyl- molecular structure lightbox
CAS RN: 1785122-31-7

Benzeneacetic acid, 2-bromo-6-chloro-α-methyl-

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250710 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1785122-31-7
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1785122-31-7 / 2-(2-bromo-6-chlorophenyl)propanoic acid

Standard CAS: 1785122-31-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1785122-31-7
Multi CAS
No
Molecular Formula
C9H8BrClO2
Molecular Weight
263.510000
Exact Mass
261.939620
SMILES
CC(C1=C(C=CC=C1Br)Cl)C(=O)O
InChI
InChI=1S/C9H8BrClO2/c1-5(9(12)13)8-6(10)3-2-4-7(8)11/h2-5H,1H3,(H,12,13)
InChIKey
PXKZWFFXPGFGJY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
55.2
TPSA
37.3

LogP / Solubility

WLOGP
3.29
MLOGP
2.9
XLogP3
3.3
Consensus LogP
3.16
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly 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)
-1.99

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us