(1-amino-3-chloropropylidene)azanylium chloride

• ChemBase ID: 810411
• Molecular Formular: C3H6Cl2N2
• Molecular Mass: 140.99914
• Monoisotopic Mass: 139.99080356
• SMILES: C(=[N+])(CCCl)N.[Cl-]
• Canonical SMILES: NC(=[N+])CCCl.[Cl-]
• InChI: InChI=1S/C3H6ClN2.ClH/c4-2-1-3(5)6;/h1-2,5H2;1H/q+1;/p-1
• InChIKey: KPYUWBDNUOVWHR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-amino-3-chloropropylidene)azanylium chloride
• IUPAC Traditional name: (1-amino-3-chloropropylidene)azanylium chloride
• Synonyms: 1-AMINO-3-CHLOROPROPAN-1-IMINIUM CHLORIDE

Database IDs

• CAS Number: 120095-86-5

CALCULATED PROPERTIES

• Acid pKa: 14.270704
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.47797418
• LogD (pH = 7.4): -0.4779737
• Log P: -0.4779742
• Molar Refractivity: 24.0406 cm^3
• Polarizability: 9.709881 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%