6-methoxy-1H-indole-3-carbaldehyde

• ChemBase ID: 17084
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: [nH]1c2c(c(c1)C=O)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2C=O
• InChI: InChI=1S/C10H9NO2/c1-13-8-2-3-9-7(6-12)5-11-10(9)4-8/h2-6,11H,1H3
• InChIKey: JTEFJNIWWXTBMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 6-methoxy-1H-indole-3-carbaldehyde
• Synonyms: 6-Methoxy-1H-indole-3-carbaldehyde; 6-Methoxy-1H-indole-3-carboxaldehyde 98%

Database IDs

• CAS Number: 70555-46-3
• MDL Number: MFCD03848058
• PubChem SID: 160980391
• PubChem CID: 907214

CALCULATED PROPERTIES

• Acid pKa: 13.463764
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6268389
• LogD (pH = 7.4): 1.6268386
• Log P: 1.6268389
• Molar Refractivity: 50.1917 cm^3
• Polarizability: 19.9556 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188 °C; 186-188°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold/Store under Argon
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%
• Classification: Derivatives & analogs of Natural Compounds