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CAS 108249-43-0 3-BROMO-4-HYDROXY-5-METHOXY-BENZOIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 108249-43-0

3-BROMO-4-HYDROXY-5-METHOXY-BENZOIC ACID METHYL ESTER

  • Product code: SSC-009524
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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: 5g
  • Available purity: ＞97%
  • 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 108249-43-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

108249-43-0 / methyl 3-bromo-4-hydroxy-5-methoxybenzoate

METHYL 3-BROMO-4-HYDROXY-5-METHOXYBENZOATE | MFCD06203663 | 3-BROMO-4-HYDROXY-5-METHOXY-BENZOIC ACID METHYL ESTER

Standard CAS: 108249-43-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
108249-43-0
Multi CAS
No
Molecular Formula
C9H9BrO4
Molecular Weight
261.070000
Exact Mass
259.968420
SMILES
COC1=C(C(=CC(=C1)C(=O)OC)Br)O
InChI
InChI=1S/C9H9BrO4/c1-13-7-4-5(9(12)14-2)3-6(10)8(7)11/h3-4,11H,1-2H3
InChIKey
UIWBPQDQVILUJA-UHFFFAOYSA-N
Synonyms
METHYL 3-BROMO-4-HYDROXY-5-METHOXYBENZOATE MFCD06203663 3-BROMO-4-HYDROXY-5-METHOXY-BENZOIC ACID METHYL ESTER Methyl3-bromo-4-hydroxy-5-methoxybenzoate Methyl 3-bromo-4-hydroxy-5-methoxy-benzoate

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.7
TPSA
55.76

LogP / Solubility

WLOGP
1.95
MLOGP
1.72
XLogP3
2.1
Consensus LogP
1.92
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.22
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)
-2.93

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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