CAS RN: 2061996-79-8
(R)-4-(1-Amino-2-methoxyethyl)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.20250805 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2061996-79-8
- Purity/Analytical Methods: >99.0%
2061996-79-8 / 4-[(1R)-1-amino-2-methoxyethyl]benzonitrile;hydrochloride
Basic Information
CAS
2061996-79-8
Multi CAS
No
Molecular Formula
C10H13ClN2O
Molecular Weight
212.670000
Exact Mass
212.071641
SMILES
COC[C@@H](C1=CC=C(C=C1)C#N)N.Cl
InChI
InChI=1S/C10H12N2O.ClH/c1-13-7-10(12)9-4-2-8(6-11)3-5-9;/h2-5,10H,7,12H2,1H3;1H/t10-;/m0./s1
InChIKey
WQLLQEIKDNXXON-PPHPATTJSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.21
TPSA
59.04
LogP / Solubility
WLOGP
1.63
MLOGP
1.43
XLogP3
1.63
Consensus LogP
1.56
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-2.86
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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