2-(6-chloro-1H-indol-3-yl)ethan-1-amine

• ChemBase ID: 265356
• Molecular Formular: C10H11ClN2
• Molecular Mass: 194.66074
• Monoisotopic Mass: 194.06107604
• SMILES: [nH]1c2c(c(c1)CCN)ccc(c2)Cl
• Canonical SMILES: NCCc1c[nH]c2c1ccc(c2)Cl
• InChI: InChI=1S/C10H11ClN2/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h1-2,5-6,13H,3-4,12H2
• InChIKey: LFASSSGQIDKFOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-1H-indol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(6-chloro-1H-indol-3-yl)ethanamine
• Synonyms: 2-(6-chloro-1H-indol-3-yl)ethan-1-amine; 6-CHLOROTRYPTAMINE

Database IDs

• CAS Number: 3670-19-7
• MDL Number: MFCD02683924
• PubChem SID: 164321266
• PubChem CID: 145705

CALCULATED PROPERTIES

• Acid pKa: 16.798758
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.91612315
• LogD (pH = 7.4): -0.16612856
• Log P: 2.0904822
• Molar Refractivity: 55.1777 cm^3
• Polarizability: 22.546701 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 2.304

Product Information

• Purity: 95%; 98%