prop-2-yn-1-aminium chloride

• ChemBase ID: 84551
• Molecular Formular: C3H6ClN
• Molecular Mass: 91.53944
• Monoisotopic Mass: 91.01887688
• SMILES: [NH3+]CC#C.[Cl-]
• Canonical SMILES: C([NH3+])C#C.[Cl-]
• InChI: InChI=1S/C3H5N.ClH/c1-2-3-4;/h1H,3-4H2;1H
• InChIKey: IKXNIQJDNKPPCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-yn-1-aminium chloride
• IUPAC Traditional name: prop-2-yn-1-aminium chloride
• Synonyms: Prop-2-ynylammonium chloride

Database IDs

• CAS Number: 15430-52-1
• MDL Number: MFCD00012907
• PubChem SID: 162071667
• PubChem CID: 3084230

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -3.2960982
• LogD (pH = 7.4): -1.9670719
• Log P: -0.39737582
• Molar Refractivity: 28.7918 cm^3
• Polarizability: 6.622309 Å^3
• Polar Surface Area: 27.64 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true