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CAS 113081-50-8 2-(4-broMo-3-Methoxyphenyl)acetonitrile molecular structure lightbox
CAS RN: 113081-50-8

2-(4-broMo-3-Methoxyphenyl)acetonitrile

  • Product code: SSC-013266
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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: 5g
  • 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 113081-50-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

113081-50-8 / 2-(4-bromo-3-methoxyphenyl)acetonitrile

2-(4-bromo-3-methoxyphenyl)acetonitrile | MFCD06797367 | 4-bromo-3-methoxyphenylacetonitrile

Standard CAS: 113081-50-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
113081-50-8
Multi CAS
No
Molecular Formula
C9H8BrNO
Molecular Weight
226.070000
Exact Mass
224.978930
SMILES
COC1=C(C=CC(=C1)CC#N)Br
InChI
InChI=1S/C9H8BrNO/c1-12-9-6-7(4-5-11)2-3-8(9)10/h2-3,6H,4H2,1H3
InChIKey
AITZSRHOUYDLOM-UHFFFAOYSA-N
Synonyms
2-(4-bromo-3-methoxyphenyl)acetonitrile MFCD06797367 4-bromo-3-methoxyphenylacetonitrile Benzeneacetonitrile, 4-bromo-3-methoxy- SCHEMBL10345419

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
50.01
TPSA
33.02

LogP / Solubility

WLOGP
2.52
MLOGP
2.22
XLogP3
1.9
Consensus LogP
2.21
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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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