1H-indole-6-carbonitrile

• ChemBase ID: 15098
• Molecular Formular: C9H6N2
• Molecular Mass: 142.15734
• Monoisotopic Mass: 142.0530982
• SMILES: [nH]1ccc2ccc(cc12)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C9H6N2/c10-6-7-1-2-8-3-4-11-9(8)5-7/h1-5,11H
• InChIKey: SZSZDBFJCQKTRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indole-6-carbonitrile
• IUPAC Traditional name: indole-6-cyano-
• Synonyms: 6-Cyanoindole; 1H-Indole-6-carbonitrile; 6-Cyanoindole; Indole-6-carbonitrile; 6-Cyano-1H-indole; 1H-Indole-6-carbonitrile; 吲哚-6-甲腈

Database IDs

• CAS Number: 15861-36-6
• EC Number: 239-988-5
• MDL Number: MFCD00016732
• Beilstein Number: 116502
• PubChem SID: 160978405
• PubChem CID: 85146

CALCULATED PROPERTIES

• Acid pKa: 15.641608
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.928104
• LogD (pH = 7.4): 1.928104
• Log P: 1.928104
• Molar Refractivity: 42.8661 cm^3
• Polarizability: 17.428045 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Off-White Crystalline Solid
• Melting Point: 127-129°C; 128-132°C; 130-132°C
• Hydrophobicity(logP): 1.955

Safety Information

• Storage Warning: Irritant; Light Sensitive; LIGHT SENSITIVE, AIR SENSITIVE, IRRITANT-HARMFUL
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%; 98+%

REFERENCES

• Frost, J., et al.: J. Med. Chem., 51, 1904 (2008)