2,3-dimethyl-1H-indole-7-carboxylic acid

• ChemBase ID: 36090
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: [nH]1c(c(c2c1c(ccc2)C(=O)O)C)C
• Canonical SMILES: OC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C11H11NO2/c1-6-7(2)12-10-8(6)4-3-5-9(10)11(13)14/h3-5,12H,1-2H3,(H,13,14)
• InChIKey: ITMIUTVFOTYMOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-1H-indole-7-carboxylic acid
• IUPAC Traditional name: 2,3-dimethyl-1H-indole-7-carboxylic acid
• Synonyms: 2,3-Dimethyl-1H-indole-7-carboxylic acid

Database IDs

• CAS Number: 103986-07-8
• MDL Number: MFCD00090259
• PubChem SID: 160999397
• PubChem CID: 3702610

CALCULATED PROPERTIES

• Acid pKa: 3.1200206
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.48466945
• LogD (pH = 7.4): -0.92202914
• Log P: 2.4425735
• Molar Refractivity: 54.5916 cm^3
• Polarizability: 21.388592 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Partition Coefficient: 2.503
• Hydrophobicity(logP): 3.015

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%