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CAS 106112-20-3 Benzeneacetonitrile, alpha-methyl-4-(1-methylethyl)- (9CI) molecular structure lightbox
CAS RN: 106112-20-3

Benzeneacetonitrile, alpha-methyl-4-(1-methylethyl)- (9CI)

  • Product code: SSC-007930
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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 106112-20-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

106112-20-3 / 2-(4-propan-2-ylphenyl)propanenitrile

2-[4-(Propan-2-yl)phenyl]propanenitrile | 2-(4-Isopropylphenyl)propanenitrile | 2-(4-propan-2-ylphenyl)propanenitrile

Standard CAS: 106112-20-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
106112-20-3
Multi CAS
No
Molecular Formula
C12H15N
Molecular Weight
173.250000
Exact Mass
173.120449
SMILES
CC(C)C1=CC=C(C=C1)C(C)C#N
InChI
InChI=1S/C12H15N/c1-9(2)11-4-6-12(7-5-11)10(3)8-13/h4-7,9-10H,1-3H3
InChIKey
JYOPIUADEJQGBT-UHFFFAOYSA-N
Synonyms
2-[4-(Propan-2-yl)phenyl]propanenitrile 2-(4-Isopropylphenyl)propanenitrile 2-(4-propan-2-ylphenyl)propanenitrile Benzeneacetonitrile, alpha-methyl-4-(1-methylethyl)- (9CI) SCHEMBL955060

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
54.56
TPSA
23.79

LogP / Solubility

WLOGP
3.44
MLOGP
3.02
XLogP3
3.3
Consensus LogP
3.25
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
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)
-1.34

Drug-likeness / Medicinal Chemistry

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

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