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

• ChemBase ID: 17275
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: c12c(c(c([nH]1)C(=O)O)C)C(=O)CC(C2)(C)C
• Canonical SMILES: O=C1CC(C)(C)Cc2c1c(C)c([nH]2)C(=O)O
• InChI: InChI=1S/C12H15NO3/c1-6-9-7(13-10(6)11(15)16)4-12(2,3)5-8(9)14/h13H,4-5H2,1-3H3,(H,15,16)
• InChIKey: CJGCOACZBXRIAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxylic acid
• Synonyms: 3,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 129689-88-9
• MDL Number: MFCD06368073
• PubChem SID: 160980582
• PubChem CID: 2443013

CALCULATED PROPERTIES

• Acid pKa: 3.4438717
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.24239042
• LogD (pH = 7.4): -1.5882152
• Log P: 1.8031741
• Molar Refractivity: 60.3156 cm^3
• Polarizability: 22.540049 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Partition Coefficient: 1.654
• Hydrophobicity(logP): 2.288

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%