5-methoxy-1-methyl-1H-indole-3-carbaldehyde

• ChemBase ID: 35331
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1(c2c(n(c1)C)ccc(c2)OC)C=O
• Canonical SMILES: COc1ccc2c(c1)c(C=O)cn2C
• InChI: InChI=1S/C11H11NO2/c1-12-6-8(7-13)10-5-9(14-2)3-4-11(10)12/h3-7H,1-2H3
• InChIKey: OFNAEHQJIMREFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1-methyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 5-methoxy-1-methylindole-3-carbaldehyde
• Synonyms: 3-Formyl-5-methoxy-1-methylindole; 5-Methoxy-1-methylindole-3-carboxaldehyde; 5-Methoxy-1-methyl-1H-indole-3-carbaldehyde; 5-METHOXY-1-METHYLINDOLE-3-CARBOXALDEHYDE; 5-甲氧基-1-甲基吲哚-3-甲醛

Database IDs

• CAS Number: 39974-94-2
• EC Number: 000-000-0
• MDL Number: MFCD01578324
• Beilstein Number: 1528827
• PubChem SID: 160998638
• PubChem CID: 925973

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.850515
• LogD (pH = 7.4): 1.850515
• Log P: 1.850515
• Molar Refractivity: 55.0884 cm^3
• Polarizability: 21.718323 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-136°C; 139 - 140 °C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 97%; 98%