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

• ChemBase ID: 236975
• Molecular Formular: C11H17N3O4
• Molecular Mass: 255.27038
• Monoisotopic Mass: 255.12190604
• SMILES: n1(c(=O)n2c(n1)COCC2)C(C(=O)O)C(CC)C
• Canonical SMILES: CCC(C(n1nc2n(c1=O)CCOC2)C(=O)O)C
• InChI: InChI=1S/C11H17N3O4/c1-3-7(2)9(10(15)16)14-11(17)13-4-5-18-6-8(13)12-14/h7,9H,3-6H2,1-2H3,(H,15,16)
• InChIKey: RZKJQEQMGBQMHG-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}pentanoic acid
• IUPAC Traditional name: 3-methyl-2-{3-oxo-5H,6H,8H-[1,2,4]triazolo[3,4-c]morpholin-2-yl}pentanoic acid
• Synonyms: 3-methyl-2-{3-oxo-2H,3H,5H,6H,8H-[1,2,4]triazolo[3,4-c]morpholin-2-yl}pentanoic acid

Database IDs

• MDL Number: MFCD22196651
• PubChem SID: 164292885
• PubChem CID: 71755826

CALCULATED PROPERTIES

• Acid pKa: 3.753157
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.82678926
• LogD (pH = 7.4): -2.3626113
• Log P: 0.92065865
• Molar Refractivity: 61.6185 cm^3
• Polarizability: 23.970243 Å^3
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.66

Product Information

• Purity: 95%