2-{4-methyl-10-oxo-2,3,5,7,11-pentaazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid

• ChemBase ID: 61056
• Molecular Formular: C11H9N5O3
• Molecular Mass: 259.22086
• Monoisotopic Mass: 259.07053917
• SMILES: n12c(nc(n2)C)ncc2c1ccn(c2=O)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc2c(c1=O)cnc1n2nc(n1)C
• InChI: InChI=1S/C11H9N5O3/c1-6-13-11-12-4-7-8(16(11)14-6)2-3-15(10(7)19)5-9(17)18/h2-4H,5H2,1H3,(H,17,18)
• InChIKey: XPYZHXFUWFZFST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-methyl-10-oxo-2,3,5,7,11-pentaazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid; 2-{4-methyl-10-oxo-2,3,5,7,11-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid
• IUPAC Traditional name: {4-methyl-10-oxo-2,3,5,7,11-pentaazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid; {4-methyl-10-oxo-2,3,5,7,11-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-11-yl}acetic acid
• Synonyms: 2-(2-methyl-6-oxopyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-yl)acetic acid; (2-Methyl-6-oxopyrido[3,4-e][1,2,4]triazolo-[1,5-a]pyrimidin-7(6H)-yl)acetic acid

Database IDs

• MDL Number: MFCD13176425
• PubChem SID: 162026797
• PubChem CID: 28935048

CALCULATED PROPERTIES

• Acid pKa: 2.7939646
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5855036
• LogD (pH = 7.4): -3.4827073
• Log P: 0.06822214
• Molar Refractivity: 76.4659 cm^3
• Polarizability: 23.285467 Å^3
• Polar Surface Area: 100.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false