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

• ChemBase ID: 236971
• Molecular Formular: C8H11N3O4
• Molecular Mass: 213.19064
• Monoisotopic Mass: 213.07495585
• SMILES: n1(c(=O)n2c(n1)COCC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1nc2n(c1=O)CCOC2)C
• InChI: InChI=1S/C8H11N3O4/c1-5(7(12)13)11-8(14)10-2-3-15-4-6(10)9-11/h5H,2-4H2,1H3,(H,12,13)
• InChIKey: SVGWTNBCIOCNIL-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}propanoic acid
• IUPAC Traditional name: 2-{3-oxo-5H,6H,8H-[1,2,4]triazolo[3,4-c]morpholin-2-yl}propanoic acid
• Synonyms: 2-{3-oxo-2H,3H,5H,6H,8H-[1,2,4]triazolo[3,4-c]morpholin-2-yl}propanoic acid

Database IDs

• MDL Number: MFCD22196648
• PubChem SID: 164292881
• PubChem CID: 71755823

CALCULATED PROPERTIES

• Acid pKa: 3.4967437
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4062102
• LogD (pH = 7.4): -3.7877605
• Log P: -0.4114052
• Molar Refractivity: 48.0219 cm^3
• Polarizability: 18.536411 Å^3
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.797

Product Information

• Purity: 95%