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CAS 157022-35-0 1-phenylprop-2-yn-1-amine hydrochloride molecular structure lightbox
CAS RN: 157022-35-0

1-phenylprop-2-yn-1-amine hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250118 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS157022-35-0
  • Purity/Analytical Methods: >99.0%
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157022-35-0 / 1-phenylprop-2-yn-1-amine;hydrochloride

Standard CAS: 157022-35-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
157022-35-0
Multi CAS
No
Molecular Formula
C9H10ClN
Molecular Weight
167.630000
Exact Mass
167.050177
SMILES
C#CC(C1=CC=CC=C1)N.Cl
InChI
InChI=1S/C9H9N.ClH/c1-2-9(10)8-6-4-3-5-7-8;/h1,3-7,9H,10H2;1H
InChIKey
LEEITMHLSCHFFT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
49.45
TPSA
26.02

LogP / Solubility

WLOGP
1.74
MLOGP
1.53
XLogP3
1.74
Consensus LogP
1.67
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
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)
-2.51

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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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