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CAS 1177316-44-7 4-(1-aminoethyl)benzonitrile hydrochloride molecular structure lightbox
CAS RN: 1177316-44-7

4-(1-aminoethyl)benzonitrile hydrochloride

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  • Product code: starshine_CAS1177316-44-7
  • Purity/Analytical Methods: >99.0%
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1177316-44-7 / 4-(1-aminoethyl)benzonitrile;hydrochloride

4-(1-aminoethyl)benzonitrile hydrochloride | RefChem:510276 | 102-588-5

Standard CAS: 1177316-44-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1177316-44-7
Multi CAS
No
Molecular Formula
C9H11ClN2
Molecular Weight
182.650000
Exact Mass
182.061076
SMILES
CC(C1=CC=C(C=C1)C#N)N.Cl
InChI
InChI=1S/C9H10N2.ClH/c1-7(11)9-4-2-8(6-10)3-5-9;/h2-5,7H,11H2,1H3;1H
InChIKey
KZLPYAMQKGFHBF-UHFFFAOYSA-N
Synonyms
4-(1-aminoethyl)benzonitrile hydrochloride RefChem:510276 102-588-5 4-(1-Aminoethyl)benzonitrile HCl MFCD11099473

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.01
TPSA
49.81

LogP / Solubility

WLOGP
2
MLOGP
1.76
XLogP3
2
Consensus LogP
1.92
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
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)
-2.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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