1H-indol-6-ylmethanamine

• ChemBase ID: 28439
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: c12[nH]ccc1ccc(c2)CN
• Canonical SMILES: NCc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C9H10N2/c10-6-7-1-2-8-3-4-11-9(8)5-7/h1-5,11H,6,10H2
• InChIKey: FURRUNQWZZOXOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indol-6-ylmethanamine
• IUPAC Traditional name: 1H-indol-6-ylmethanamine
• Synonyms: (1H-indol-6-ylmethyl)amine; 6-Indolemethylamine; 6-(Aminomethyl)indole; 1H-Indol-6-ylmethylamine; 6-(氨基甲基)吲哚

Database IDs

• CAS Number: 3468-17-5
• MDL Number: MFCD06213839
• PubChem SID: 160991746
• PubChem CID: 17221101

CALCULATED PROPERTIES

• Acid pKa: 16.347683
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.7809136
• LogD (pH = 7.4): -0.77451175
• Log P: 1.1977762
• Molar Refractivity: 45.6179 cm^3
• Polarizability: 19.00792 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%