2-(7-chloro-1H-indol-3-yl)ethan-1-amine hydrochloride

• ChemBase ID: 180425
• Molecular Formular: C10H12Cl2N2
• Molecular Mass: 231.12168
• Monoisotopic Mass: 230.03775375
• SMILES: NCCc1c[nH]c2c(cccc12)Cl.Cl
• Canonical SMILES: NCCc1c[nH]c2c1cccc2Cl.Cl
• InChI: InChI=1S/C10H11ClN2.ClH/c11-9-3-1-2-8-7(4-5-12)6-13-10(8)9;/h1-3,6,13H,4-5,12H2;1H
• InChIKey: TXIDBOZNQRWNOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-chloro-1H-indol-3-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(7-chloro-1H-indol-3-yl)ethanamine hydrochloride
• Synonyms: 7-Chlorotryptamine hydrochloride

Database IDs

• CAS Number: 81868-13-5
• PubChem SID: 164236335
• PubChem CID: 50999309

CALCULATED PROPERTIES

• Acid pKa: 16.077284
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.91607845
• LogD (pH = 7.4): -0.16550304
• Log P: 2.0904822
• Molar Refractivity: 55.1777 cm^3
• Polarizability: 22.56449 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true