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CAS 750585-90-1 2-Bromo-3-bromomethyl-benzoic acid methyl ester molecular structure lightbox
CAS RN: 750585-90-1

2-Bromo-3-bromomethyl-benzoic acid methyl ester

  • Product code: SSC-184559
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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: ＞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 750585-90-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

750585-90-1 / methyl 2-bromo-3-(bromomethyl)benzoate

Standard CAS: 750585-90-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
750585-90-1
Multi CAS
No
Molecular Formula
C9H8BR2O2
Molecular Weight
307.970000
Exact Mass
307.887060
InChI
InChI=1S/C9H8Br2O2/c1-13-9(12)7-4-2-3-6(5-10)8(7)11/h2-4H,5H2,1H3
InChIKey
LSMBKCOPARGGCS-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
Molar refractivity
58.11
TPSA
26.3

LogP / Solubility

WLOGP
3.13
MLOGP
2.77
XLogP3
3
Consensus LogP
2.97
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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