methyl 2-aminopyrimidine-5-carboxylate

• ChemBase ID: 50251
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: c1(C(=O)OC)cnc(nc1)N
• Canonical SMILES: COC(=O)c1cnc(nc1)N
• InChI: InChI=1S/C6H7N3O2/c1-11-5(10)4-2-8-6(7)9-3-4/h2-3H,1H3,(H2,7,8,9)
• InChIKey: JVHBXKOTWYZYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-aminopyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 2-aminopyrimidine-5-carboxylate
• Synonyms: methyl 2-aminopyrimidine-5-carboxylate; Methyl 2-amino-5-pyrimidinecarboxylate

Database IDs

• CAS Number: 308348-93-8
• MDL Number: MFCD08275693
• PubChem SID: 162055014
• PubChem CID: 9793866

CALCULATED PROPERTIES

• Acid pKa: 15.411718
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09698716
• LogD (pH = 7.4): -0.09692827
• Log P: -0.09692751
• Molar Refractivity: 39.394 cm^3
• Polarizability: 14.18982 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): -0.272

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%