CAS RN: 749261-38-9
(S)-3-METHYL-2-BUTYL 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.20250929 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS749261-38-9
- Purity/Analytical Methods: >99.0%
749261-38-9 / (2S)-2-isocyanato-3-methylbutane
Basic Information
CAS
749261-38-9
Multi CAS
Yes
Molecular Formula
C6H11NO
Molecular Weight
113.160000
Exact Mass
113.084064
InChI
InChI=1S/C6H11NO/c1-5(2)6(3)7-4-8/h5-6H,1-3H3/t6-/m0/s1
InChIKey
UCSWKSXDJYECKQ-LURJTMIESA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
32.42
TPSA
29.43
LogP / Solubility
WLOGP
1.37
MLOGP
1.19
XLogP3
2.7
Consensus LogP
1.75
Log S (ESOL)
-1.27
Class (ESOL)
Soluble
Log S (Ali)
-1.47
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
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)
-2.44
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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