CAS RN: 21872-32-2
(S)-(-)-ALPHA-METHYLBENZYL ISOCYANIDE
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.20260612 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS21872-32-2
- Purity/Analytical Methods: >99.0%
21872-32-2 / [(1S)-1-isocyanoethyl]benzene
Basic Information
CAS
21872-32-2
Multi CAS
No
Molecular Formula
C9H9N
Molecular Weight
131.170000
Exact Mass
131.073499
SMILES
C[C@@H](C1=CC=CC=C1)[N+]#[C-]
InChI
InChI=1S/C9H9N/c1-8(10-2)9-6-4-3-5-7-9/h3-8H,1H3/t8-/m0/s1
InChIKey
KCCAPMXVCPVFEH-QMMMGPOBSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
41.46
TPSA
4.36
LogP / Solubility
WLOGP
2.67
MLOGP
2.34
XLogP3
2
Consensus LogP
2.34
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
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)
-1.63
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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