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CAS 90326-61-7 5-BroMo-2-Methoxy-4-Methyl-benzoic acid molecular structure lightbox
CAS RN: 90326-61-7

5-BroMo-2-Methoxy-4-Methyl-benzoic acid

  • Product code: SSC-202810
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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 90326-61-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

90326-61-7 / 5-bromo-2-methoxy-4-methylbenzoic acid

Standard CAS: 90326-61-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
90326-61-7
Multi CAS
No
Molecular Formula
C9H9BRO3
Molecular Weight
245.070000
Exact Mass
243.973510
InChI
InChI=1S/C9H9BrO3/c1-5-3-8(13-2)6(9(11)12)4-7(5)10/h3-4H,1-2H3,(H,11,12)
InChIKey
JQSRUIYBQNPWQR-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
2
H-bond donors
1
Molar refractivity
52.39
TPSA
46.53

LogP / Solubility

WLOGP
2.46
MLOGP
2.17
XLogP3
2.5
Consensus LogP
2.38
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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)
-2.47

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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