1-ethyl-3-oxo-decahydroquinoxaline-6-carboxylic acid

• ChemBase ID: 244517
• Molecular Formular: C11H18N2O3
• Molecular Mass: 226.27222
• Monoisotopic Mass: 226.13174245
• SMILES: N1(C2C(NC(=O)C1)CC(C(=O)O)CC2)CC
• Canonical SMILES: CCN1CC(=O)NC2C1CCC(C2)C(=O)O
• InChI: InChI=1S/C11H18N2O3/c1-2-13-6-10(14)12-8-5-7(11(15)16)3-4-9(8)13/h7-9H,2-6H2,1H3,(H,12,14)(H,15,16)
• InChIKey: VYUCVWWZWYJTIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-oxo-decahydroquinoxaline-6-carboxylic acid
• IUPAC Traditional name: 1-ethyl-3-oxo-octahydroquinoxaline-6-carboxylic acid
• Synonyms: 1-ethyl-3-oxo-decahydroquinoxaline-6-carboxylic acid

Database IDs

• MDL Number: MFCD23144007
• PubChem SID: 164300427
• PubChem CID: 71757524

CALCULATED PROPERTIES

• Acid pKa: 4.0685964
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6675513
• LogD (pH = 7.4): -2.979526
• Log P: -2.6731713
• Molar Refractivity: 57.8945 cm^3
• Polarizability: 22.83557 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.976

Product Information

• Purity: 95%