CAS RN: 1956324-43-8
3-Amino-3-(3-methoxyphenyl)propanenitrile 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.20250121 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1956324-43-8
- Purity/Analytical Methods: >99.0%
1956324-43-8 / 3-amino-3-(3-methoxyphenyl)propanenitrile;hydrochloride
Basic Information
CAS
1956324-43-8
Multi CAS
No
Molecular Formula
C10H13ClN2O
Molecular Weight
212.670000
Exact Mass
212.071641
SMILES
COC1=CC=CC(=C1)C(CC#N)N.Cl
InChI
InChI=1S/C10H12N2O.ClH/c1-13-9-4-2-3-8(7-9)10(12)5-6-11;/h2-4,7,10H,5,12H2,1H3;1H
InChIKey
UDHBQMQFOCYPHS-UHFFFAOYSA-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
57.4
TPSA
59.04
LogP / Solubility
WLOGP
2.03
MLOGP
1.79
XLogP3
2.03
Consensus LogP
1.95
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
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)
-2.58
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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