7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 18323
• Molecular Formular: C8H8N4O2
• Molecular Mass: 192.17472
• Monoisotopic Mass: 192.06472552
• SMILES: n12c(c(cnc1cc(n2)C)C(=O)O)N
• Canonical SMILES: Cc1cc2n(n1)c(N)c(cn2)C(=O)O
• InChI: InChI=1S/C8H8N4O2/c1-4-2-6-10-3-5(8(13)14)7(9)12(6)11-4/h2-3H,9H2,1H3,(H,13,14)
• InChIKey: FQGDCFDFDHJJSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 7-Amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

Database IDs

• CAS Number: 2627-59-0
• MDL Number: MFCD03011802
• PubChem SID: 160981630
• PubChem CID: 1491577

CALCULATED PROPERTIES

• Acid pKa: 4.3709188
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.86052704
• LogD (pH = 7.4): -2.601263
• Log P: 0.23810443
• Molar Refractivity: 59.575 cm^3
• Polarizability: 17.725426 Å^3
• Polar Surface Area: 93.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%