methyl 7-amino-3-cyano-2-(cyanomethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase ID: 40383
• Molecular Formular: C11H8N6O2
• Molecular Mass: 256.22022
• Monoisotopic Mass: 256.07087353
• SMILES: c1(c(cnc2n1nc(c2C#N)CC#N)C(=O)OC)N
• Canonical SMILES: N#CCc1nn2c(c1C#N)ncc(c2N)C(=O)OC
• InChI: InChI=1S/C11H8N6O2/c1-19-11(18)7-5-15-10-6(4-13)8(2-3-12)16-17(10)9(7)14/h5H,2,14H2,1H3
• InChIKey: KWSLHMIYOCQMAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-amino-3-cyano-2-(cyanomethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC Traditional name: methyl 7-amino-3-cyano-2-(cyanomethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
• Synonyms: Methyl 7-amino-3-cyano-2-(cyanomethyl)-pyrazolo[1,5-a]pyrimidine-6-carboxylate; Methyl 7-amino-3-cyano-2-(cyanomethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate

Database IDs

• CAS Number: 886361-35-9
• MDL Number: MFCD08276962
• PubChem SID: 162045146
• PubChem CID: 18525974

CALCULATED PROPERTIES

• Acid pKa: 9.44729
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.50440806
• LogD (pH = 7.4): 0.5005844
• Log P: 0.5044583
• Molar Refractivity: 75.3891 cm^3
• Polarizability: 23.454704 Å^3
• Polar Surface Area: 130.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281 (dec) °C; 279-281°C(dec); 279-281(dec.)°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%