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

• ChemBase ID: 15044
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C11H11NO2/c1-7-10(11(13)14)8-5-3-4-6-9(8)12(7)2/h3-6H,1-2H3,(H,13,14)
• InChIKey: XYRXQPDMBJNYIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20357-15-7; 21150-73-2
• MDL Number: MFCD00756896
• PubChem SID: 160978351
• PubChem CID: 2761032

CALCULATED PROPERTIES

• Acid pKa: 3.3373582
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.005482346
• LogD (pH = 7.4): -1.2650881
• Log P: 2.1528282
• Molar Refractivity: 54.4471 cm^3
• Polarizability: 21.390596 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-202°C; 200-202°C(dec); 210 - 211 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; 98%