1-methyl-2,3-dihydro-1H-indole-5-carbaldehyde

• ChemBase ID: 77472
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: N1(CCc2c1ccc(c2)C=O)C
• Canonical SMILES: O=Cc1ccc2c(c1)CCN2C
• InChI: InChI=1S/C10H11NO/c1-11-5-4-9-6-8(7-12)2-3-10(9)11/h2-3,6-7H,4-5H2,1H3
• InChIKey: OZQGVTARHLDSTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2,3-dihydro-1H-indole-5-carbaldehyde
• IUPAC Traditional name: 1-methyl-2,3-dihydroindole-5-carbaldehyde
• Synonyms: 1-methylindoline-5-carbaldehyde; 2,3-Dihydro-1-methyl-1H-indole-5-carboxaldehyde; 1-Methylindoline-5-carboxaldehyde 97%; 1-methyl-2,3-dihydro-1H-indole-5-carbaldehyde

Database IDs

• CAS Number: 60082-02-2
• MDL Number: MFCD03208513
• PubChem SID: 162042344
• PubChem CID: 595181

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8329324
• LogD (pH = 7.4): 1.8336711
• Log P: 1.8336805
• Molar Refractivity: 50.3802 cm^3
• Polarizability: 18.076128 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C
• Partition Coefficient: 1.691
• Hydrophobicity(logP): 2.269

Safety Information

• Storage Warning: Toxic/Harmful/Irritant

Product Information

• Purity: 95%; 95+%; 97%