3-methyl-2-{3-oxo-2H,3H,5H,6H,8H-[1,2,4]triazolo[3,4-c]morpholin-2-yl}butanoic acid

• ChemBase ID: 236974
• Molecular Formular: C10H15N3O4
• Molecular Mass: 241.2438
• Monoisotopic Mass: 241.10625598
• SMILES: n1(c(=O)n2c(n1)COCC2)C(C(=O)O)C(C)C
• Canonical SMILES: CC(C(n1nc2n(c1=O)CCOC2)C(=O)O)C
• InChI: InChI=1S/C10H15N3O4/c1-6(2)8(9(14)15)13-10(16)12-3-4-17-5-7(12)11-13/h6,8H,3-5H2,1-2H3,(H,14,15)
• InChIKey: XYIPYVRMZFEAOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-{3-oxo-2H,3H,5H,6H,8H-[1,2,4]triazolo[3,4-c]morpholin-2-yl}butanoic acid
• IUPAC Traditional name: 3-methyl-2-{3-oxo-5H,6H,8H-[1,2,4]triazolo[3,4-c]morpholin-2-yl}butanoic acid
• Synonyms: 3-methyl-2-{3-oxo-2H,3H,5H,6H,8H-[1,2,4]triazolo[3,4-c]morpholin-2-yl}butanoic acid

Database IDs

• MDL Number: MFCD22196650
• PubChem SID: 164292884
• PubChem CID: 71755825

CALCULATED PROPERTIES

• Acid pKa: 3.6757064
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3461846
• LogD (pH = 7.4): -2.839008
• Log P: 0.47609
• Molar Refractivity: 57.0175 cm^3
• Polarizability: 22.154495 Å^3
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.131

Product Information

• Purity: 95%