ethyl 4-aminopyrimidine-2-carboxylate

• ChemBase ID: 67721
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: c1(nc(ccn1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nccc(n1)N
• InChI: InChI=1S/C7H9N3O2/c1-2-12-7(11)6-9-4-3-5(8)10-6/h3-4H,2H2,1H3,(H2,8,9,10)
• InChIKey: YHDZCFILDSOJRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-aminopyrimidine-2-carboxylate
• IUPAC Traditional name: ethyl 4-aminopyrimidine-2-carboxylate
• Synonyms: Ethyl 4-aminopyrimidine-2-carboxylate

Database IDs

• CAS Number: 71470-41-2
• MDL Number: MFCD11973676
• PubChem SID: 162033456
• PubChem CID: 13060222

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5899822
• LogD (pH = 7.4): 0.59199774
• Log P: 0.59202355
• Molar Refractivity: 44.171 cm^3
• Polarizability: 16.018354 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%