2-(5-chloro-1H-indol-3-yl)ethan-1-amine

• ChemBase ID: 71169
• Molecular Formular: C10H11ClN2
• Molecular Mass: 194.66074
• Monoisotopic Mass: 194.06107604
• SMILES: NCCc1c[nH]c2c1cc(cc2)Cl
• Canonical SMILES: NCCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C10H11ClN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2
• InChIKey: FVQKQPVVCKOWLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1H-indol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5-chloro-1H-indol-3-yl)ethanamine
• Synonyms: 2-(5-Chloro-1H-indol-3-yl)-ethylamine; 2-(5-chloro-1H-indol-3-yl)ethanamine; 5-CHLOROTRYPTAMINE

Database IDs

• CAS Number: 3764-94-1
• MDL Number: MFCD00130168
• PubChem SID: 162103557
• PubChem CID: 77379

CALCULATED PROPERTIES

• Acid pKa: 17.055782
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.9158608
• LogD (pH = 7.4): -0.16246983
• Log P: 2.0904822
• Molar Refractivity: 55.1777 cm^3
• Polarizability: 22.54476 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%