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

• ChemBase ID: 143089
• Molecular Formular: C9H10ClN
• Molecular Mass: 167.6354
• Monoisotopic Mass: 167.05017701
• SMILES: c1ccc(cc1)C#CCN.Cl
• Canonical SMILES: NCC#Cc1ccccc1.Cl
• InChI: InChI=1S/C9H9N.ClH/c10-8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,8,10H2;1H
• InChIKey: NOXMJZCFMAEDRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylprop-2-yn-1-amine hydrochloride
• IUPAC Traditional name: 3-phenylprop-2-yn-1-amine hydrochloride
• Synonyms: 3-Phenylpropargylamine hydrochloride; 3-Phenyl-2-propyn-1-amine hydrochloride; 3-phenylprop-2-yn-1-amine hydrochloride; 3-苯基丙炔胺 盐酸盐; 3-苯基-2-丙炔-1-胺 盐酸盐

Database IDs

• CAS Number: 30011-36-0
• MDL Number: MFCD00055198
• PubChem SID: 162237312
• PubChem CID: 11957674

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1690713
• LogD (pH = 7.4): 0.39673373
• Log P: 1.5728582
• Molar Refractivity: 40.1633 cm^3
• Polarizability: 16.32551 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C; 222-226 °C
• Hydrophobicity(logP): 1.054

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C9H10ClN

DETAILS

Sigma Aldrich - 720356

Biochem/physiol Actions
Dopamine β-hydroxylase inhibitor.
Packaging
1 g in glass bottle