2,3-dimethyl-1H-indole-5-carboxylic acid

• ChemBase ID: 12855
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: [nH]1c(c(c2c1ccc(c2)C(=O)O)C)C
• Canonical SMILES: OC(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C11H11NO2/c1-6-7(2)12-10-4-3-8(11(13)14)5-9(6)10/h3-5,12H,1-2H3,(H,13,14)
• InChIKey: KHJGIMZYCBPOBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-1H-indole-5-carboxylic acid
• IUPAC Traditional name: 2,3-dimethyl-1H-indole-5-carboxylic acid
• Synonyms: 2,3-Dimethyl-1H-indole-5-carboxylic acid; 5-Carboxy-2,3-dimethyl-1H-indole; 2,3-Dimethyl-1H-indole-5-carboxylic acid 97%

Database IDs

• CAS Number: 14844-73-6
• MDL Number: MFCD00464053
• PubChem SID: 160976162
• PubChem CID: 693386

CALCULATED PROPERTIES

• Acid pKa: 3.9747837
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5770978
• LogD (pH = 7.4): -0.88940746
• Log P: 2.4425735
• Molar Refractivity: 54.5916 cm^3
• Polarizability: 21.384087 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239-242°C; 242 - 244°C
• Partition Coefficient: 2.542
• Hydrophobicity(logP): 3.015

Safety Information

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

Product Information

• Purity: 95%; 95+%; 97%