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CAS 132312-93-7 (R)-1-Phenylbut-3-en-1-amine hydrochloride molecular structure lightbox
CAS RN: 132312-93-7

(R)-1-Phenylbut-3-en-1-amine hydrochloride

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  • Product code: starshine_CAS132312-93-7
  • Purity/Analytical Methods: >99.0%
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132312-93-7 / (1R)-1-phenylbut-3-en-1-amine;hydrochloride

Standard CAS: 132312-93-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
132312-93-7
Multi CAS
No
Molecular Formula
C10H14ClN
Molecular Weight
183.680000
Exact Mass
183.081477
SMILES
C=CC[C@H](C1=CC=CC=C1)N.Cl
InChI
InChI=1S/C10H13N.ClH/c1-2-6-10(11)9-7-4-3-5-8-9;/h2-5,7-8,10H,1,6,11H2;1H/t10-;/m1./s1
InChIKey
FRNZDHMKEKWBTM-HNCPQSOCSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
55.43
TPSA
26.02

LogP / Solubility

WLOGP
2.68
MLOGP
2.36
XLogP3
2.68
Consensus LogP
2.57
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
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)
-1.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
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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