methyl 1H-indole-7-carboxylate

• ChemBase ID: 15100
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1(c2[nH]ccc2ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc2c1[nH]cc2
• InChI: InChI=1S/C10H9NO2/c1-13-10(12)8-4-2-3-7-5-6-11-9(7)8/h2-6,11H,1H3
• InChIKey: FTLOEULOTNVCGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1H-indole-7-carboxylate
• IUPAC Traditional name: methyl 1H-indole-7-carboxylate
• Synonyms: Methyl 1H-indole-7-carboxylate

Database IDs

• CAS Number: 93247-78-0; 9327-78-0
• MDL Number: MFCD00211064
• PubChem SID: 160978407
• PubChem CID: 676694

CALCULATED PROPERTIES

• Acid pKa: 14.357045
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0754848
• LogD (pH = 7.4): 2.0754848
• Log P: 2.0754848
• Molar Refractivity: 49.1698 cm^3
• Polarizability: 19.963793 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-48°C

Safety Information

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

Product Information

• Purity: >95%; 95+%; 97%; 98%