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CAS 79670-17-0 Methyl 5-bromo-2-(bromomethyl)benzoate molecular structure lightbox
CAS RN: 79670-17-0

Methyl 5-bromo-2-(bromomethyl)benzoate

  • Product code: SSC-188764
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 10g, 25g, 0.25g, 100g
  • Available purity: >95%
  • Inventory rows with stock: 6
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 79670-17-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 5 In Stock Shenzhen Inquiry
5g >95% 5 In Stock Shanghai Inquiry
10g >95% 5 In Stock Shenzhen Inquiry
25g >95% 3 In Stock Beijing Inquiry
0.25g >95% 2 In Stock Shanghai Inquiry
100g >95% 1 In Stock Beijing Inquiry

79670-17-0 / methyl 5-bromo-2-(bromomethyl)benzoate

Standard CAS: 79670-17-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
79670-17-0
Multi CAS
No
Molecular Formula
C9H8BR2O2
Molecular Weight
307.970000
Exact Mass
307.887060
InChI
InChI=1S/C9H8Br2O2/c1-13-9(12)8-4-7(11)3-2-6(8)5-10/h2-4H,5H2,1H3
InChIKey
UVIJBFVFEGZZLQ-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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