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CAS 1050167-11-7 N-(4-methylbenzyl)-2-propyn-1-amine hydrochloride molecular structure lightbox
CAS RN: 1050167-11-7

N-(4-methylbenzyl)-2-propyn-1-amine hydrochloride

  • Product code: SSC-006801
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1050167-11-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

1050167-11-7 / N-[(4-methylphenyl)methyl]prop-2-yn-1-amine;hydrochloride

[(4-methylphenyl)methyl](prop-2-yn-1-yl)amine hydrochloride | ((4-Methylphenyl)methyl)(prop-2-yn-1-yl)amine hydrochloride | RefChem:390222

Standard CAS: 1050167-11-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1050167-11-7
Multi CAS
No
Molecular Formula
C11H14ClN
Molecular Weight
195.690000
Exact Mass
195.081477
SMILES
CC1=CC=C(C=C1)CNCC#C.Cl
InChI
InChI=1S/C11H13N.ClH/c1-3-8-12-9-11-6-4-10(2)5-7-11;/h1,4-7,12H,8-9H2,2H3;1H
InChIKey
IMVZBSOJEOUBEN-UHFFFAOYSA-N
Synonyms
[(4-methylphenyl)methyl](prop-2-yn-1-yl)amine hydrochloride ((4-Methylphenyl)methyl)(prop-2-yn-1-yl)amine hydrochloride RefChem:390222 825-530-7 N-(4-Methylbenzyl)-2-propyn-1-amine hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.97
TPSA
12.03

LogP / Solubility

WLOGP
2.14
MLOGP
1.88
XLogP3
2.14
Consensus LogP
2.05
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
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)
-2.39

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
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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