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

• ChemBase ID: 236970
• Molecular Formular: C7H9N3O4
• Molecular Mass: 199.16406
• Monoisotopic Mass: 199.05930578
• SMILES: n12c(=O)n(nc1COCC2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc2n(c1=O)CCOC2
• InChI: InChI=1S/C7H9N3O4/c11-6(12)3-10-7(13)9-1-2-14-4-5(9)8-10/h1-4H2,(H,11,12)
• InChIKey: QXWHDSPMBIHHBG-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}acetic acid
• IUPAC Traditional name: {3-oxo-5H,6H,8H-[1,2,4]triazolo[3,4-c]morpholin-2-yl}acetic acid
• Synonyms: 2-{3-oxo-2H,3H,5H,6H,8H-[1,2,4]triazolo[3,4-c]morpholin-2-yl}acetic acid

Database IDs

• MDL Number: MFCD22196647
• PubChem SID: 164292880
• PubChem CID: 71755822

CALCULATED PROPERTIES

• Log P: -0.9801695
• Molar Refractivity: 43.528 cm^3
• Polarizability: 16.73614 Å^3
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.4284763
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0404887
• LogD (pH = 7.4): -4.3757095

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.106

Product Information

• Purity: 95%