(1-methyl-1H-indol-5-yl)methanamine; acetic acid

• ChemBase ID: 55732
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: c1(ccc2c(c1)ccn2C)CN.CC(=O)O
• Canonical SMILES: CC(=O)O.NCc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C10H12N2.C2H4O2/c1-12-5-4-9-6-8(7-11)2-3-10(9)12;1-2(3)4/h2-6H,7,11H2,1H3;1H3,(H,3,4)
• InChIKey: MIZXSLYSKCHRPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-indol-5-yl)methanamine; acetic acid
• IUPAC Traditional name: (1-methylindol-5-yl)methanamine; acetic acid
• Synonyms: [(1-Methyl-1H-indol-5-yl)methyl]amine acetate

Database IDs

• CAS Number: 884507-17-9
• MDL Number: MFCD19104833
• PubChem SID: 162060495
• PubChem CID: 54758980

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5567532
• LogD (pH = 7.4): -0.5471315
• Log P: 1.4214523
• Molar Refractivity: 50.5146 cm^3
• Polarizability: 20.76617 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false