CAS RN: 60148-13-2
2-isocyanomethylpridine
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS60148-13-2
- Purity/Analytical Methods: >99.0%
60148-13-2 / 2-(isocyanomethyl)pyridine
Basic Information
CAS
60148-13-2
Multi CAS
Yes
Molecular Formula
C7H6N2
Molecular Weight
118.140000
Exact Mass
118.053098
InChI
InChI=1S/C7H6N2/c1-8-6-7-4-2-3-5-9-7/h2-5H,6H2
InChIKey
QDGBDMBHUVUXRL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
34.54
TPSA
17.25
LogP / Solubility
WLOGP
1.5
MLOGP
1.31
XLogP3
0.6
Consensus LogP
1.14
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-1.61
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.79
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)
-2.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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