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CAS 113763-37-4 2-Bromo-6-hydroxy-benzoic acid methyl ester molecular structure lightbox
CAS RN: 113763-37-4

2-Bromo-6-hydroxy-benzoic acid methyl ester

  • Product code: SSC-013755
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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 113763-37-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

113763-37-4 / methyl 2-bromo-6-hydroxybenzoate

methyl 2-bromo-6-hydroxybenzoate | Benzoic acid, 2-bromo-6-hydroxy-, methyl ester | MFCD18398784

Standard CAS: 113763-37-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
113763-37-4
Multi CAS
No
Molecular Formula
C8H7BrO3
Molecular Weight
231.040000
Exact Mass
229.957860
SMILES
COC(=O)C1=C(C=CC=C1Br)O
InChI
InChI=1S/C8H7BrO3/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4,10H,1H3
InChIKey
WIRCWLQPIBGDQH-UHFFFAOYSA-N
Synonyms
methyl 2-bromo-6-hydroxybenzoate Benzoic acid, 2-bromo-6-hydroxy-, methyl ester MFCD18398784 SCHEMBL4144207 methyl2-bromo-6-hydroxybenzoate

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.15
TPSA
46.53

LogP / Solubility

WLOGP
1.94
MLOGP
1.71
XLogP3
2.7
Consensus LogP
2.12
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
Class (SILICOS-IT)
Moderately 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)
-2.75

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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