4,5,6,7-tetrahydro-1H-indole-2-carbaldehyde

• ChemBase ID: 18579
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: [nH]1c2c(cc1C=O)CCCC2
• Canonical SMILES: O=Cc1cc2c([nH]1)CCCC2
• InChI: InChI=1S/C9H11NO/c11-6-8-5-7-3-1-2-4-9(7)10-8/h5-6,10H,1-4H2
• InChIKey: OORNVNMZVOJKQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1H-indole-2-carbaldehyde
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1H-indole-2-carbaldehyde
• Synonyms: 4,5,6,7-Tetrahydro-1H-indole-2-carbaldehyde

Database IDs

• CAS Number: 80744-01-0
• MDL Number: MFCD01895566
• PubChem SID: 160981886
• PubChem CID: 6502010

CALCULATED PROPERTIES

• Acid pKa: 15.031187
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9019812
• LogD (pH = 7.4): 1.9019812
• Log P: 1.9019812
• Molar Refractivity: 44.792 cm^3
• Polarizability: 16.4117 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.777

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%