6-butoxy-1H-indole-2-carboxylic acid

• ChemBase ID: 250672
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: c1([nH]c2c(c1)ccc(c2)OCCCC)C(=O)O
• Canonical SMILES: CCCCOc1ccc2c(c1)[nH]c(c2)C(=O)O
• InChI: InChI=1S/C13H15NO3/c1-2-3-6-17-10-5-4-9-7-12(13(15)16)14-11(9)8-10/h4-5,7-8,14H,2-3,6H2,1H3,(H,15,16)
• InChIKey: CXDXQPSXSRFSQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-butoxy-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 6-butoxy-1H-indole-2-carboxylic acid
• Synonyms: 6-butoxy-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD02664538
• PubChem SID: 164306582
• PubChem CID: 5033959

CALCULATED PROPERTIES

• Acid pKa: 3.6007931
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9212271
• LogD (pH = 7.4): -0.5269403
• Log P: 2.8158195
• Molar Refractivity: 64.615 cm^3
• Polarizability: 25.903353 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 3.722

Product Information

• Purity: 95%