7-methyl-1H-indole-3-carbaldehyde

• ChemBase ID: 64108
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: [nH]1c2c(c(c1)C=O)cccc2C
• Canonical SMILES: O=Cc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C10H9NO/c1-7-3-2-4-9-8(6-12)5-11-10(7)9/h2-6,11H,1H3
• InChIKey: KTUFZHVVJBHGKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 7-methyl-1H-indole-3-carbaldehyde
• Synonyms: 7-Methylindole-3-carboxaldehyde; 3-Formyl-7-methylindole; 7-Methylindole-3-carboxaldehyde 98%; 7-METHYLINDOLE-3-CARBOXALDEHYDE; 7-Methylindole-3-carboxyaldehyde; 3-Formyl-7-methylindole; 7-甲基吲哚-3-甲醛

Database IDs

• CAS Number: 4771-50-0
• EC Number: 000-000-0
• MDL Number: MFCD00047170
• Beilstein Number: 122340
• PubChem SID: 162029847; 24896736
• PubChem CID: 260389

CALCULATED PROPERTIES

• Acid pKa: 13.851392
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2979314
• LogD (pH = 7.4): 2.2979314
• Log P: 2.2979314
• Molar Refractivity: 48.7697 cm^3
• Polarizability: 19.240221 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209-211°C

Safety Information

• Storage Condition: -20°C, Desiccate
• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 96%; 97%; 98%

DETAILS

MP Biomedicals - 02155585

Crystalline

Sigma Aldrich - M2502

Application
Reactant for preparation of:
• Tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators1
• Antibacterial and antituberculosis agents2
• Antiandrogens effective against androgen receptor mutants3
• Anti-bovine viral diarrhea virus (BVDV) agents4
• Receptor subtype 5 antagonists5
• Glucocorticoid receptor ligands6
• Necroptosis inhibitors7
• Orally efficacious small-molecule sctivator of the insulin receptor8