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

• ChemBase ID: 15588
• Molecular Formular: C9H9ClN2
• Molecular Mass: 180.63416
• Monoisotopic Mass: 180.04542598
• SMILES: [nH]1c(cc2c1ccc(c2)Cl)CN
• Canonical SMILES: NCc1cc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C9H9ClN2/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-4,12H,5,11H2
• InChIKey: JPXQQXPBWCBYCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-1H-indol-2-yl)methanamine
• IUPAC Traditional name: (5-chloro-1H-indol-2-yl)methanamine
• Synonyms: [(5-Chloro-1H-indol-2-yl)methyl]amine; 1-(5-chloro-1H-indol-2-yl)methanamine

Database IDs

• CAS Number: 21109-27-3
• MDL Number: MFCD02089399
• PubChem SID: 160978895
• PubChem CID: 4689978

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false