3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid

• ChemBase ID: 16092
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: c1(c(c2c([nH]1)CCCC2=O)C)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]c2c(c1C)C(=O)CCC2
• InChI: InChI=1S/C10H11NO3/c1-5-8-6(3-2-4-7(8)12)11-9(5)10(13)14/h11H,2-4H2,1H3,(H,13,14)
• InChIKey: ZMEOOHFAIWNZLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylic acid
• Synonyms: 3-Methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 6577-89-5
• MDL Number: MFCD06254716
• PubChem SID: 160979399
• PubChem CID: 957604

CALCULATED PROPERTIES

• Acid pKa: 3.4439332
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8293977
• LogD (pH = 7.4): -2.1752653
• Log P: 1.2161078
• Molar Refractivity: 51.2919 cm^3
• Polarizability: 18.88097 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Partition Coefficient: 0.897
• Hydrophobicity(logP): 1.25

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%