CAS RN: 745783-78-2
(S)-(+)-2-HEXYL ISOCYANATE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250817 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS745783-78-2
- Purity/Analytical Methods: >99.0%
745783-78-2 / (2S)-2-isocyanatohexane
Basic Information
CAS
745783-78-2
Multi CAS
No
Molecular Formula
C7H13NO
Molecular Weight
127.180000
Exact Mass
127.099714
InChI
InChI=1S/C7H13NO/c1-3-4-5-7(2)8-6-9/h7H,3-5H2,1-2H3/t7-/m0/s1
InChIKey
JNWLFMYCGXLVJQ-ZETCQYMHSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.86
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
37.11
TPSA
29.43
LogP / Solubility
WLOGP
1.9
MLOGP
1.66
XLogP3
3.2
Consensus LogP
2.25
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.54
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)
-2.15
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
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