2-{9-oxo-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-2-yl}acetic acid

• ChemBase ID: 18168
• Molecular Formular: C11H12N4O3
• Molecular Mass: 248.23798
• Monoisotopic Mass: 248.09094026
• SMILES: n12c(nc(n2)CC(=O)O)[nH]c2c(c1=O)CCCC2
• Canonical SMILES: OC(=O)Cc1nn2c(n1)[nH]c1c(c2=O)CCCC1
• InChI: InChI=1S/C11H12N4O3/c16-9(17)5-8-13-11-12-7-4-2-1-3-6(7)10(18)15(11)14-8/h1-5H2,(H,16,17)(H,12,13,14)
• InChIKey: CSRJCSXOPMYRSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{9-oxo-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-2-yl}acetic acid
• IUPAC Traditional name: {9-oxo-4H,5H,6H,7H,8H-[1,2,4]triazolo[3,2-b]quinazolin-2-yl}acetic acid
• Synonyms: (9-Oxo-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo-[5,1-b]quinazolin-2-yl)-acetic acid; (9-oxo-4,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazolin-2-yl)acetic acid

Database IDs

• CAS Number: 540514-18-9
• MDL Number: MFCD07626639; MFCD03196937
• PubChem SID: 160981475
• PubChem CID: 888536

CALCULATED PROPERTIES

• Acid pKa: 3.4804592
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.2546314
• LogD (pH = 7.4): -1.6667705
• Log P: 1.757549
• Molar Refractivity: 64.6885 cm^3
• Polarizability: 22.979292 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false