methyl 7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase ID: 40297
• Molecular Formular: C9H10N4O2
• Molecular Mass: 206.2013
• Monoisotopic Mass: 206.08037558
• SMILES: n12c(c(cnc1cc(n2)C)C(=O)OC)N
• Canonical SMILES: COC(=O)c1cnc2n(c1N)nc(c2)C
• InChI: InChI=1S/C9H10N4O2/c1-5-3-7-11-4-6(9(14)15-2)8(10)13(7)12-5/h3-4H,10H2,1-2H3
• InChIKey: IBQQVDGIZLRBOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC Traditional name: methyl 7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
• Synonyms: Methyl 7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate

Database IDs

• CAS Number: 691869-96-2
• MDL Number: MFCD03102683
• PubChem SID: 162045060
• PubChem CID: 2763438

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.69776124
• LogD (pH = 7.4): 0.6981795
• Log P: 0.6981848
• Molar Refractivity: 64.3441 cm^3
• Polarizability: 19.785091 Å^3
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188 °C; 186-188°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%