4-aminobut-2-yn-1-ol hydrochloride

• ChemBase ID: 285827
• Molecular Formular: C4H8ClNO
• Molecular Mass: 121.56542
• Monoisotopic Mass: 121.02944156
• SMILES: C(#CCO)CN.Cl
• Canonical SMILES: NCC#CCO.Cl
• InChI: InChI=1S/C4H7NO.ClH/c5-3-1-2-4-6;/h6H,3-5H2;1H
• InChIKey: MGQZIBHXEFVTHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminobut-2-yn-1-ol hydrochloride
• IUPAC Traditional name: 4-aminobut-2-yn-1-ol hydrochloride
• Synonyms: 4-aminobut-2-yn-1-ol hydrochloride

Database IDs

• MDL Number: MFCD21602644
• PubChem SID: 180671358
• PubChem CID: 19775531

CALCULATED PROPERTIES

• Acid pKa: 14.291058
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.5672228
• LogD (pH = 7.4): -1.9874974
• Log P: -0.8417169
• Molar Refractivity: 24.7745 cm^3
• Polarizability: 9.148352 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): -0.622

Product Information

• Purity: 95%