CAS RN: 38661-72-2
1,3-Bis(isocyanatomethyl)cyclohexane (cis- and trans- mixture)
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTB1538
- Purity/Analytical Methods: >99.0%(GC)
38661-72-2 / 1,3-bis(isocyanatomethyl)cyclohexane
Basic Information
CAS
38661-72-2
Multi CAS
No
Molecular Formula
C10H14N2O2
Molecular Weight
194.230000
Exact Mass
194.105528
InChI
InChI=1S/C10H14N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h9-10H,1-6H2
InChIKey
XSCLFFBWRKTMTE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.8
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
51.43
TPSA
58.86
LogP / Solubility
WLOGP
1.46
MLOGP
1.29
XLogP3
3.7
Consensus LogP
2.15
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately 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)
-2.87
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
2.5
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