CAS RN: 153994-67-3
3-(1-AMINOETHYL)BENZONITRILE
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS153994-67-3
- Purity/Analytical Methods: >99.0%
153994-67-3 / 3-(1-aminoethyl)benzonitrile
Basic Information
CAS
153994-67-3
Multi CAS
No
Molecular Formula
C9H10N2
Molecular Weight
146.190000
Exact Mass
146.084398
SMILES
CC(C1=CC=CC(=C1)C#N)N
InChI
InChI=1S/C9H10N2/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5,7H,11H2,1H3
InChIKey
UTDRNGQVIRUPOC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
43.76
TPSA
49.81
LogP / Solubility
WLOGP
1.58
MLOGP
1.38
XLogP3
0.9
Consensus LogP
1.29
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
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)
-2.49
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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