but-3-yn-1-amine hydrochloride

• ChemBase ID: 180368
• Molecular Formular: C4H8ClN
• Molecular Mass: 105.56602
• Monoisotopic Mass: 105.03452694
• SMILES: C(CC#C)N.Cl
• Canonical SMILES: NCCC#C.Cl
• InChI: InChI=1S/C4H7N.ClH/c1-2-3-4-5;/h1H,3-5H2;1H
• InChIKey: PQEPCBUBKRUREA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-3-yn-1-amine hydrochloride
• IUPAC Traditional name: but-3-yn-1-amine hydrochloride
• Synonyms: But-3-yn-1-amine hydrochloride

Database IDs

• CAS Number: 88211-50-1
• MDL Number: MFCD06658391
• PubChem SID: 164236278
• PubChem CID: 12221022

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.1225173
• LogD (pH = 7.4): -2.4790318
• Log P: -0.10871462
• Molar Refractivity: 22.254 cm^3
• Polarizability: 8.539584 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): -0.085

Product Information

• Purity: 95%