hex-5-yn-1-amine hydrochloride

• ChemBase ID: 237787
• Molecular Formular: C6H12ClN
• Molecular Mass: 133.61918
• Monoisotopic Mass: 133.06582707
• SMILES: C(#C)CCCCN.Cl
• Canonical SMILES: NCCCCC#C.Cl
• InChI: InChI=1S/C6H11N.ClH/c1-2-3-4-5-6-7;/h1H,3-7H2;1H
• InChIKey: CBCZSSUFAOAUMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-5-yn-1-amine hydrochloride
• IUPAC Traditional name: hex-5-yn-1-amine hydrochloride
• Synonyms: hex-5-yn-1-amine hydrochloride

Database IDs

• MDL Number: MFCD18839147
• PubChem SID: 164293697
• PubChem CID: 71756008

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.2435448
• LogD (pH = 7.4): -1.8231633
• Log P: 0.7804227
• Molar Refractivity: 31.456 cm^3
• Polarizability: 12.2332 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 0.623

Product Information

• Purity: 95%