(1-methyl-1H-indol-3-yl)methanamine

• ChemBase ID: 114743
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: n1(cc(c2c1cccc2)CN)C
• Canonical SMILES: NCc1cn(c2c1cccc2)C
• InChI: InChI=1S/C10H12N2/c1-12-7-8(6-11)9-4-2-3-5-10(9)12/h2-5,7H,6,11H2,1H3
• InChIKey: NOFZMDGMQKRLIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-indol-3-yl)methanamine
• IUPAC Traditional name: (1-methylindol-3-yl)methanamine
• Synonyms: C-(1-Methyl-1H-indol-3-yl)-methylamine; 1-Methyl-3-indolemethylamine

Database IDs

• CAS Number: 19293-60-8
• MDL Number: MFCD06657101
• PubChem SID: 162100671
• PubChem CID: 3934542

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5846614
• LogD (pH = 7.4): -0.82832813
• Log P: 1.4214523
• Molar Refractivity: 50.5146 cm^3
• Polarizability: 20.767357 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.918

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 96%