(5-chloro-1H-indol-2-yl)methanamine hydrochloride

• ChemBase ID: 294934
• Molecular Formular: C9H10Cl2N2
• Molecular Mass: 217.0951
• Monoisotopic Mass: 216.02210369
• SMILES: NCc1[nH]c2c(c1)cc(cc2)Cl.Cl
• Canonical SMILES: NCc1cc2c([nH]1)ccc(c2)Cl.Cl
• InChI: InChI=1S/C9H9ClN2.ClH/c10-7-1-2-9-6(3-7)4-8(5-11)12-9;/h1-4,12H,5,11H2;1H
• InChIKey: MQHVOGVTEYQRDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-1H-indol-2-yl)methanamine hydrochloride
• IUPAC Traditional name: (5-chloro-1H-indol-2-yl)methanamine hydrochloride
• Synonyms: (5-Chloro-1H-indol-2-yl)methanamine hydrochloride

Database IDs

• PubChem SID: 180680465
• PubChem CID: 72710425

CALCULATED PROPERTIES

• Acid pKa: 15.5559845
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.1806185
• LogD (pH = 7.4): 0.13882744
• Log P: 1.721822
• Molar Refractivity: 50.3002 cm^3
• Polarizability: 20.776836 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%