CAS RN: 2446211-84-1
(S)-3-(1-aminopropyl)benzonitrile hydrochloride
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251020 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2446211-84-1
- Purity/Analytical Methods: >99.0%
2446211-84-1 / 3-(1-aminopropyl)benzonitrile;hydrochloride
Basic Information
CAS
2446211-84-1
Multi CAS
No
Molecular Formula
C10H13ClN2
Molecular Weight
196.670000
Exact Mass
196.076726
SMILES
CCC(C1=CC=CC(=C1)C#N)N.Cl
InChI
InChI=1S/C10H12N2.ClH/c1-2-10(12)9-5-3-4-8(6-9)7-11;/h3-6,10H,2,12H2,1H3;1H/t10-;/m0./s1
InChIKey
XTSNURVDNKGGJE-PPHPATTJSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.62
TPSA
49.81
LogP / Solubility
WLOGP
2.39
MLOGP
2.1
XLogP3
2.39
Consensus LogP
2.29
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.16
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)
-2.22
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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