8-carbamoyl-2-(furan-2-yl)imidazo[1,5-a]pyrimidine-4-carboxylic acid

• ChemBase ID: 253084
• Molecular Formular: C12H8N4O4
• Molecular Mass: 272.21632
• Monoisotopic Mass: 272.05455476
• SMILES: c12n(c(cc(n2)c2occc2)C(=O)O)cnc1C(=O)N
• Canonical SMILES: OC(=O)c1cc(nc2n1cnc2C(=O)N)c1ccco1
• InChI: InChI=1S/C12H8N4O4/c13-10(17)9-11-15-6(8-2-1-3-20-8)4-7(12(18)19)16(11)5-14-9/h1-5H,(H2,13,17)(H,18,19)
• InChIKey: SVRCXKIZQMBNSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-carbamoyl-2-(furan-2-yl)imidazo[1,5-a]pyrimidine-4-carboxylic acid
• IUPAC Traditional name: 8-carbamoyl-2-(furan-2-yl)imidazo[1,5-a]pyrimidine-4-carboxylic acid
• Synonyms: 8-(aminocarbonyl)-2-(2-furyl)imidazo[1,5-a]pyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD08691344
• PubChem SID: 164308994
• PubChem CID: 16227607

CALCULATED PROPERTIES

• Acid pKa: 3.444844
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5784159
• LogD (pH = 7.4): -3.9232125
• Log P: -0.5314077
• Molar Refractivity: 67.1276 cm^3
• Polarizability: 25.514454 Å^3
• Polar Surface Area: 123.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.3

Product Information

• Purity: 95%