2-(3-oxo-decahydroquinoxalin-2-yl)acetic acid

• ChemBase ID: 16915
• Molecular Formular: C10H16N2O3
• Molecular Mass: 212.24564
• Monoisotopic Mass: 212.11609238
• SMILES: C12C(NC(=O)C(N1)CC(=O)O)CCCC2
• Canonical SMILES: OC(=O)CC1NC2CCCCC2NC1=O
• InChI: InChI=1S/C10H16N2O3/c13-9(14)5-8-10(15)12-7-4-2-1-3-6(7)11-8/h6-8,11H,1-5H2,(H,12,15)(H,13,14)
• InChIKey: JFDHXGDWYYXPNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-decahydroquinoxalin-2-yl)acetic acid
• IUPAC Traditional name: (3-oxo-octahydro-1H-quinoxalin-2-yl)acetic acid
• Synonyms: (3-Oxo-decahydro-quinoxalin-2-yl)-acetic acid

Database IDs

• MDL Number: MFCD04171817
• PubChem SID: 160980222
• PubChem CID: 3157163

CALCULATED PROPERTIES

• Acid pKa: 3.576611
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.551473
• LogD (pH = 7.4): -2.7819798
• Log P: -2.5575116
• Molar Refractivity: 52.1406 cm^3
• Polarizability: 21.008139 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false