1H-indol-2-ylmethanamine

• ChemBase ID: 15587
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: [nH]1c(cc2c1cccc2)CN
• Canonical SMILES: NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C9H10N2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5,11H,6,10H2
• InChIKey: RNAODKZCUVVPEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indol-2-ylmethanamine; (1H-indol-2-yl)methanamine
• IUPAC Traditional name: 1H-indol-2-ylmethanamine
• Synonyms: (1H-Indol-2-ylmethyl)amine; 1H-indol-2-ylmethanamine; 2-Indolemethylamine; 2-(Aminomethyl)indole; 2-(氨甲基)吲哚

Database IDs

• CAS Number: 21109-25-1
• MDL Number: MFCD03422512
• PubChem SID: 160978894
• PubChem CID: 582331

CALCULATED PROPERTIES

• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Log P: 1.1177773
• Molar Refractivity: 45.4954 cm^3
• Polarizability: 19.009245 Å^3
• Acid pKa: 15.670902
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.7858034
• LogD (pH = 7.4): -0.4693597

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 1.084

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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%; 95+%; 97%; 98%