3-(2,3,3-trimethyl-3H-indol-5-yl)propanoic acid

• ChemBase ID: 118873
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: N1=C(C(c2c1ccc(c2)CCC(=O)O)(C)C)C
• Canonical SMILES: OC(=O)CCc1ccc2c(c1)C(C)(C)C(=N2)C
• InChI: InChI=1S/C14H17NO2/c1-9-14(2,3)11-8-10(5-7-13(16)17)4-6-12(11)15-9/h4,6,8H,5,7H2,1-3H3,(H,16,17)
• InChIKey: QIMIOCZMNPBLPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3,3-trimethyl-3H-indol-5-yl)propanoic acid
• IUPAC Traditional name: 3-(2,3,3-trimethylindol-5-yl)propanoic acid
• Synonyms: 3-(2,3,3-trimethyl-3H-indol-5-yl)propanoic acid; 3-(2,3,3-Trimethyl-3H-indol-5-yl)propionic acid

Database IDs

• CAS Number: 1072069-91-0
• MDL Number: MFCD12922972
• PubChem SID: 162098702
• PubChem CID: 45497368

CALCULATED PROPERTIES

• Acid pKa: 4.295392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1613991
• LogD (pH = 7.4): 0.5118414
• Log P: 2.4042432
• Molar Refractivity: 68.5884 cm^3
• Polarizability: 25.540188 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-146°C
• Partition Coefficient: 2.848

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 96%