ethyl 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase ID: 65882
• Molecular Formular: C9H10N4O2
• Molecular Mass: 206.2013
• Monoisotopic Mass: 206.08037558
• SMILES: c12ncccn1nc(c2C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1c(N)nn2c1nccc2
• InChI: InChI=1S/C9H10N4O2/c1-2-15-9(14)6-7(10)12-13-5-3-4-11-8(6)13/h3-5H,2H2,1H3,(H2,10,12)
• InChIKey: FKBUOZSNISVNHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC Traditional name: ethyl 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxylate
• Synonyms: Ethyl 2-aminopyrazolo[1,5-a]-pyrimidine-3-carboxylate

Database IDs

• CAS Number: 1260169-02-5
• MDL Number: MFCD14706232
• PubChem SID: 162031621
• PubChem CID: 66850701

CALCULATED PROPERTIES

• Acid pKa: 17.432524
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4286318
• LogD (pH = 7.4): 1.4287871
• Log P: 1.4287891
• Molar Refractivity: 65.5614 cm^3
• Polarizability: 19.862085 Å^3
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%