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

• ChemBase ID: 236977
• Molecular Formular: C8H11N3O4
• Molecular Mass: 213.19064
• Monoisotopic Mass: 213.07495585
• SMILES: n12c(=O)n(nc1COCC2)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1nc2n(c1=O)CCOC2
• InChI: InChI=1S/C8H11N3O4/c12-7(13)1-2-11-8(14)10-3-4-15-5-6(10)9-11/h1-5H2,(H,12,13)
• InChIKey: FNCWMJUNSSIOJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196653
• PubChem SID: 164292887
• PubChem CID: 71755828

CALCULATED PROPERTIES

• Acid pKa: 3.9814043
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2705
• LogD (pH = 7.4): -3.9127955
• Log P: -0.74315673
• Molar Refractivity: 48.2274 cm^3
• Polarizability: 18.536411 Å^3
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.1

Product Information

• Purity: 95%