but-2-yn-1-amine hydrochloride

• ChemBase ID: 235749
• Molecular Formular: C4H8ClN
• Molecular Mass: 105.56602
• Monoisotopic Mass: 105.03452694
• SMILES: C(#CC)CN.Cl
• Canonical SMILES: CC#CCN.Cl
• InChI: InChI=1S/C4H7N.ClH/c1-2-3-4-5;/h4-5H2,1H3;1H
• InChIKey: MBLVRODWKGTSJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-2-yn-1-amine hydrochloride
• IUPAC Traditional name: butynamine hydrochloride
• Synonyms: but-2-yn-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22196444
• PubChem SID: 164291659
• PubChem CID: 12599999

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.4443495
• LogD (pH = 7.4): -1.0789242
• Log P: 0.43905428
• Molar Refractivity: 22.9998 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

• Hydrophobicity(logP): 0.465

Product Information

• Purity: 95%