ethyl 3-(hydroxymethyl)-1H-indole-2-carboxylate

• ChemBase ID: 42766
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: c1(c(c2c([nH]1)cccc2)CO)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1CO)cccc2
• InChI: InChI=1S/C12H13NO3/c1-2-16-12(15)11-9(7-14)8-5-3-4-6-10(8)13-11/h3-6,13-14H,2,7H2,1H3
• InChIKey: ZILCHYCJPHYDHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(hydroxymethyl)-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 3-(hydroxymethyl)-1H-indole-2-carboxylate
• Synonyms: Ethyl 3-(hydroxymethyl)-1H-indole-2-carboxylate

Database IDs

• CAS Number: 666752-02-9
• MDL Number: MFCD09152696
• PubChem SID: 162047529
• PubChem CID: 22025383

CALCULATED PROPERTIES

• Acid pKa: 10.706303
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5849417
• LogD (pH = 7.4): 1.5847559
• Log P: 1.5849441
• Molar Refractivity: 60.6118 cm^3
• Polarizability: 24.256792 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113 °C; 111-113°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%