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CAS 1082600-86-9 (4-BroMo-phenyl)-cyclopropyl-acetonitrile molecular structure lightbox
CAS RN: 1082600-86-9

(4-BroMo-phenyl)-cyclopropyl-acetonitrile

  • Product code: SSC-009562
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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: ≥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 1082600-86-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1082600-86-9 / 2-(4-bromophenyl)-2-cyclopropylacetonitrile

(4-Bromo-phenyl)-cyclopropyl-acetonitrile | 2-(4-Bromophenyl)-2-cyclopropylacetonitrile | MFCD11592236

Standard CAS: 1082600-86-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1082600-86-9
Multi CAS
No
Molecular Formula
C11H10BrN
Molecular Weight
236.110000
Exact Mass
234.999660
SMILES
C1CC1C(C#N)C2=CC=C(C=C2)Br
InChI
InChI=1S/C11H10BrN/c12-10-5-3-9(4-6-10)11(7-13)8-1-2-8/h3-6,8,11H,1-2H2
InChIKey
VYWDKTZVIKMIHS-UHFFFAOYSA-N
Synonyms
(4-Bromo-phenyl)-cyclopropyl-acetonitrile 2-(4-Bromophenyl)-2-cyclopropylacetonitrile MFCD11592236 SY421213

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
55.22
TPSA
23.79

LogP / Solubility

WLOGP
3.47
MLOGP
3.05
XLogP3
3.4
Consensus LogP
3.31
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly 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)
-1.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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