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CAS 2092361-21-0 Benzoic acid, 2-bromo-4-chloro-6-methyl-, methyl ester molecular structure lightbox
CAS RN: 2092361-21-0

Benzoic acid, 2-bromo-4-chloro-6-methyl-, methyl ester

  • Product code: SSC-098954
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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: 0.25g
  • 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 2092361-21-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

2092361-21-0 / methyl 2-bromo-4-chloro-6-methylbenzoate

Standard CAS: 2092361-21-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2092361-21-0
Multi CAS
No
Molecular Formula
C9H8BrClO2
Molecular Weight
263.510000
Exact Mass
261.939620
SMILES
CC1=CC(=CC(=C1C(=O)OC)Br)Cl
InChI
InChI=1S/C9H8BrClO2/c1-5-3-6(11)4-7(10)8(5)9(12)13-2/h3-4H,1-2H3
InChIKey
FNZYAVCQRFYUEO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
55.23
TPSA
26.3

LogP / Solubility

WLOGP
3.2
MLOGP
2.82
XLogP3
3.5
Consensus LogP
3.17
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.15
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)
-2.06

Drug-likeness / Medicinal Chemistry

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

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