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CAS 1050167-71-9 N-(2-chlorobenzyl)-2-propyn-1-amine hydrochloride molecular structure lightbox
CAS RN: 1050167-71-9

N-(2-chlorobenzyl)-2-propyn-1-amine hydrochloride

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Batchno.20250220 100mg / 250mg / 500mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1050167-71-9
  • Purity/Analytical Methods: >99.0%
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1050167-71-9 / N-[(2-chlorophenyl)methyl]prop-2-yn-1-amine;hydrochloride

[(2-chlorophenyl)methyl](prop-2-yn-1-yl)amine hydrochloride | ((2-chlorophenyl)methyl)(prop-2-yn-1-yl)amine hydrochloride | RefChem:389723

Standard CAS: 1050167-71-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1050167-71-9
Multi CAS
No
Molecular Formula
C10H11Cl2N
Molecular Weight
216.100000
Exact Mass
215.026855
SMILES
C#CCNCC1=CC=CC=C1Cl.Cl
InChI
InChI=1S/C10H10ClN.ClH/c1-2-7-12-8-9-5-3-4-6-10(9)11;/h1,3-6,12H,7-8H2;1H
InChIKey
XBHKDGRGUIDLCA-UHFFFAOYSA-N
Synonyms
[(2-chlorophenyl)methyl](prop-2-yn-1-yl)amine hydrochloride ((2-chlorophenyl)methyl)(prop-2-yn-1-yl)amine hydrochloride RefChem:389723 893-959-7 N-(2-Chlorobenzyl)-2-propyn-1-amine hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
59.24
TPSA
12.03

LogP / Solubility

WLOGP
2.48
MLOGP
2.19
XLogP3
2.48
Consensus LogP
2.38
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
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)
-2.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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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