2-{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

• ChemBase ID: 61054
• Molecular Formular: C10H7N5O3
• Molecular Mass: 245.19428
• Monoisotopic Mass: 245.05488911
• SMILES: c12c(n3c(ncn3)nc2)ccn(c1=O)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc2c(c1=O)cnc1n2ncn1
• InChI: InChI=1S/C10H7N5O3/c16-8(17)4-14-2-1-7-6(9(14)18)3-11-10-12-5-13-15(7)10/h1-3,5H,4H2,(H,16,17)
• InChIKey: PJQJNOAYIKWGIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{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-{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: {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; {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: (6-Oxopyrido[3,4-e][1,2,4]triazolo-[1,5-a]pyrimidin-7(6H)-yl)acetic acid; 2-(6-oxopyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-yl)acetic acid

Database IDs

• MDL Number: MFCD11058065
• PubChem SID: 162026795
• PubChem CID: 28284404

CALCULATED PROPERTIES

• Acid pKa: 2.8443599
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.416904
• LogD (pH = 7.4): -4.305206
• Log P: -0.814803
• Molar Refractivity: 71.8415 cm^3
• Polarizability: 21.544968 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