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CAS 90971-88-3 METHYL 2-BROMO-5-METHYLBENZOATE molecular structure lightbox
CAS RN: 90971-88-3

METHYL 2-BROMO-5-METHYLBENZOATE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251119 5g / 25g / 100g Out of stock 5-7 business days Inquiry
  • Product code: SSC-203723
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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, 5g, 10g, 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 90971-88-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry
10g ≥95% 0 Out of Stock Shanghai Inquiry
25g ≥95% 0 Out of Stock Shanghai Inquiry

90971-88-3 / methyl 2-bromo-5-methylbenzoate

Standard CAS: 90971-88-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
90971-88-3
Multi CAS
No
Molecular Formula
C9H9BRO2
Molecular Weight
229.070000
Exact Mass
227.978590
InChI
InChI=1S/C9H9BrO2/c1-6-3-4-8(10)7(5-6)9(11)12-2/h3-5H,1-2H3
InChIKey
PYRAZCQFEMNXJA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.22
TPSA
26.3

LogP / Solubility

WLOGP
2.54
MLOGP
2.24
XLogP3
2.8
Consensus LogP
2.53
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
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)
-2.31

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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