methyl 4-aminopyrimidine-5-carboxylate

• ChemBase ID: 68275
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: c1nc(c(cn1)C(=O)OC)N
• Canonical SMILES: COC(=O)c1cncnc1N
• InChI: InChI=1S/C6H7N3O2/c1-11-6(10)4-2-8-3-9-5(4)7/h2-3H,1H3,(H2,7,8,9)
• InChIKey: SGGFEYSMPKNABG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-aminopyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 4-aminopyrimidine-5-carboxylate
• Synonyms: Methyl 4-aminopyrimidine-5-carboxylate

Database IDs

• CAS Number: 714975-53-8
• MDL Number: MFCD13195321
• PubChem SID: 162034007
• PubChem CID: 18935478

CALCULATED PROPERTIES

• Acid pKa: 17.566484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45932794
• LogD (pH = 7.4): 0.4686241
• Log P: 0.468744
• Molar Refractivity: 39.7615 cm^3
• Polarizability: 14.187385 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%