CAS RN: 5100-36-7
ETHYL 6-ISOCYANATOHEXANOATE
Product Availability
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3 package records3 with current stock2 grade groups
- Product code: starshine_CAS5100-36-7
- Purity/Analytical Methods: >99.0%
5100-36-7 / ethyl 6-isocyanatohexanoate
Basic Information
CAS
5100-36-7
Multi CAS
No
Molecular Formula
C9H15NO3
Molecular Weight
185.220000
Exact Mass
185.105193
InChI
InChI=1S/C9H15NO3/c1-2-13-9(12)6-4-3-5-7-10-8-11/h2-7H2,1H3
InChIKey
ZCLBSYCOBSMTMV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.78
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
48.09
TPSA
55.73
LogP / Solubility
WLOGP
1.45
MLOGP
1.27
XLogP3
2.3
Consensus LogP
1.67
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
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)
-2.82
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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