CAS RN: 1245623-77-1
(R)-3-(1-Amino-2-hydroxyethyl)benzonitrile 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.20251005 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINR901873
1245623-77-1 / 3-[(1R)-1-amino-2-hydroxyethyl]benzonitrile;hydrochloride
Basic Information
CAS
1245623-77-1
Multi CAS
No
Molecular Formula
C9H11ClN2O
Molecular Weight
198.650000
Exact Mass
198.055991
SMILES
C1=CC(=CC(=C1)[C@H](CO)N)C#N.Cl
InChI
InChI=1S/C9H10N2O.ClH/c10-5-7-2-1-3-8(4-7)9(11)6-12;/h1-4,9,12H,6,11H2;1H/t9-;/m0./s1
InChIKey
SHCGXNAWGYFVRX-FVGYRXGTSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
52.42
TPSA
70.04
LogP / Solubility
WLOGP
0.97
MLOGP
0.86
XLogP3
0.97
Consensus LogP
0.93
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2
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)
-3.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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