CAS RN: 1391355-85-3
2-((1S)-1-AMINOETHYL)BENZENECARBONITRILE HYDROCHLORIDE
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.20251111 | 50mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1391355-85-3
- Purity/Analytical Methods: >99.0%
1391355-85-3 / 2-[(1S)-1-amino-2-methylpropyl]benzonitrile;hydrochloride
Basic Information
CAS
1391355-85-3
Multi CAS
No
Molecular Formula
C11H15ClN2
Molecular Weight
210.700000
Exact Mass
210.092376
SMILES
CC(C)[C@@H](C1=CC=CC=C1C#N)N.Cl
InChI
InChI=1S/C11H14N2.ClH/c1-8(2)11(13)10-6-4-3-5-9(10)7-12;/h3-6,8,11H,13H2,1-2H3;1H/t11-;/m0./s1
InChIKey
AGBGNEZPRPQKEG-MERQFXBCSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.17
TPSA
49.81
LogP / Solubility
WLOGP
2.64
MLOGP
2.32
XLogP3
2.64
Consensus LogP
2.53
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
Class (SILICOS-IT)
Poorly 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)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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