CAS RN: 630-18-2
Pivalonitrile
Product Availability
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4 package records4 with current stock1 grade group
- Product code: ICTP0463
- Purity/Analytical Methods: >98.0%(GC)
630-18-2 / 2,2-dimethylpropanenitrile
Basic Information
CAS
630-18-2
Multi CAS
Yes
Molecular Formula
C5H9N
Molecular Weight
83.130000
Exact Mass
83.073499
InChI
InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3
InChIKey
JAMNHZBIQDNHMM-UHFFFAOYSA-N
Physical Properties
Physical Description
Colorless liquid; mp = 16-18 deg C
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
0.8
H-bond acceptors
1
Molar refractivity
25.07
TPSA
23.79
LogP / Solubility
WLOGP
1.56
MLOGP
1.36
XLogP3
1.1
Consensus LogP
1.34
Log S (ESOL)
-1.34
Class (ESOL)
Soluble
Log S (Ali)
-1.37
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.49
Class (SILICOS-IT)
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)
-2.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
