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CAS 877149-07-0 Benzoic acid, 4-broMo-2-chloro-6-Methyl- molecular structure lightbox
CAS RN: 877149-07-0

Benzoic acid, 4-broMo-2-chloro-6-Methyl-

  • Product code: SSC-197945
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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 877149-07-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

877149-07-0 / 4-bromo-2-chloro-6-methylbenzoic acid

Standard CAS: 877149-07-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
877149-07-0
Multi CAS
No
Molecular Formula
C8H6BRCLO2
Molecular Weight
249.490000
Exact Mass
247.923970
InChI
InChI=1S/C8H6BrClO2/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
ORIIFCWVWHSUIN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.85
TPSA
37.3

LogP / Solubility

WLOGP
3.11
MLOGP
2.74
XLogP3
3.1
Consensus LogP
2.98
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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)
-2.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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