methyl 3-hydroxy-1H-indole-2-carboxylate

• ChemBase ID: 173801
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: c1ccc2c(c1)c(c([nH]2)C(=O)OC)O
• Canonical SMILES: COC(=O)c1[nH]c2c(c1O)cccc2
• InChI: InChI=1S/C10H9NO3/c1-14-10(13)8-9(12)6-4-2-3-5-7(6)11-8/h2-5,11-12H,1H3
• InChIKey: GHRXPKBLHFSXTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxy-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 3-hydroxy-1H-indole-2-carboxylate
• Synonyms: 3-Hydroxyindole-2-carboxylic Acid Methyl Ester; Methyl 3-Hydroxyindole-2-carboxylate; 3-HYDROXYINDOLE-2-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 31827-04-0
• PubChem SID: 164229711
• PubChem CID: 3446522

CALCULATED PROPERTIES

• Acid pKa: 9.356116
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3418615
• LogD (pH = 7.4): 2.33725
• Log P: 2.3419206
• Molar Refractivity: 51.0282 cm^3
• Polarizability: 20.5677 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow Solid

Product Information

• Purity: 98%