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

• ChemBase ID: 236972
• Molecular Formular: C9H13N3O4
• Molecular Mass: 227.21722
• Monoisotopic Mass: 227.09060591
• SMILES: n1(c(=O)n2c(n1)COCC2)C(C(=O)O)CC
• Canonical SMILES: CCC(n1nc2n(c1=O)CCOC2)C(=O)O
• InChI: InChI=1S/C9H13N3O4/c1-2-6(8(13)14)12-9(15)11-3-4-16-5-7(11)10-12/h6H,2-5H2,1H3,(H,13,14)
• InChIKey: KJWHWMSTYSRERU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196649
• PubChem SID: 164292882
• PubChem CID: 71755824

CALCULATED PROPERTIES

• Acid pKa: 3.5921352
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7918264
• LogD (pH = 7.4): -3.2346506
• Log P: 0.11111718
• Molar Refractivity: 52.5459 cm^3
• Polarizability: 20.34292 Å^3
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.268

Product Information

• Purity: 95%