11-methyl-10-oxa-3,6,8-triazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,7,11-tetraene-12-carboxylic acid

• ChemBase ID: 34887
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: c12c(ncn3c2=NCC3)oc(c1C(=O)O)C
• Canonical SMILES: OC(=O)c1c(C)oc2c1c1=NCCn1cn2
• InChI: InChI=1S/C10H9N3O3/c1-5-6(10(14)15)7-8-11-2-3-13(8)4-12-9(7)16-5/h4H,2-3H2,1H3,(H,14,15)
• InChIKey: JOTJZLWZHQFULB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-methyl-10-oxa-3,6,8-triazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,7,11-tetraene-12-carboxylic acid
• IUPAC Traditional name: 11-methyl-10-oxa-3,6,8-triazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,7,11-tetraene-12-carboxylic acid
• Synonyms: 8-Methyl-2,3-dihydrofuro[3,2-e]imidazo-[1,2-c]pyrimidine-9-carboxylic acid

Database IDs

• MDL Number: MFCD12027146
• PubChem SID: 160998194
• PubChem CID: 25219556

CALCULATED PROPERTIES

• Acid pKa: 3.5712876
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.046478
• LogD (pH = 7.4): -2.7052314
• Log P: -0.31138512
• Molar Refractivity: 57.3515 cm^3
• Polarizability: 19.914875 Å^3
• Polar Surface Area: 78.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false