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CAS 1022980-69-3 Methyl 2-(bromomethyl)-6-cyanobenzoate molecular structure lightbox
CAS RN: 1022980-69-3

Methyl 2-(bromomethyl)-6-cyanobenzoate

  • Product code: SSC-003574
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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: 0.1g, 0.25g, 1g, 5g, 10g
  • Available purity: >97%
  • Inventory rows with stock: 10
  • 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 1022980-69-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 1 In Stock Shanghai Inquiry
0.1g >97% 1 In Stock Shenzhen Inquiry
0.25g -- 1 In Stock Shenzhen Inquiry
0.25g >97% 1 In Stock Hong Kong Inquiry
1g -- 1 In Stock Shenzhen Inquiry
1g >97% 1 In Stock Hong Kong Inquiry
5g -- 1 In Stock Shenzhen Inquiry
5g >97% 1 In Stock Beijing Inquiry
10g -- 1 In Stock Shanghai Inquiry
10g >97% 1 In Stock Beijing Inquiry

1022980-69-3 / methyl 2-(bromomethyl)-6-cyanobenzoate

Methyl 2-(bromomethyl)-6-cyanobenzoate | methyl 2-bromomethyl-6-cyanobenzoate | MFCD18398836

Standard CAS: 1022980-69-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1022980-69-3
Multi CAS
No
Molecular Formula
C10H8BrNO2
Molecular Weight
254.080000
Exact Mass
252.973840
SMILES
COC(=O)C1=C(C=CC=C1C#N)CBr
InChI
InChI=1S/C10H8BrNO2/c1-14-10(13)9-7(5-11)3-2-4-8(9)6-12/h2-4H,5H2,1H3
InChIKey
MSXPMFZZUHOIIN-UHFFFAOYSA-N
Synonyms
Methyl 2-(bromomethyl)-6-cyanobenzoate methyl 2-bromomethyl-6-cyanobenzoate MFCD18398836 Benzoic acid, 2-(bromomethyl)-6-cyano-, methyl ester SCHEMBL836894

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
55.13
TPSA
50.09

LogP / Solubility

WLOGP
2.24
MLOGP
1.98
XLogP3
2.1
Consensus LogP
2.11
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68

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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