ethyl 4-amino-2-(ethylsulfanyl)pyrimidine-5-carboxylate

• ChemBase ID: 91973
• Molecular Formular: C9H13N3O2S
• Molecular Mass: 227.28342
• Monoisotopic Mass: 227.07284767
• SMILES: n1c(nc(c(c1)C(=O)OCC)N)SCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1N)SCC
• InChI: InChI=1S/C9H13N3O2S/c1-3-14-8(13)6-5-11-9(15-4-2)12-7(6)10/h5H,3-4H2,1-2H3,(H2,10,11,12)
• InChIKey: ODFLPYCOQXPONS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-2-(ethylsulfanyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-amino-2-(ethylsulfanyl)pyrimidine-5-carboxylate
• Synonyms: Ethyl 4-amino-2-(ethylthio)pyrimidine-5-carboxylate 98%; 4-AMINO-5-CARBETHOXY-2-ETHYLMERCAPTO-PYRIMIDINE; 4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic Acid Ethyl Ester; NSC 122026; 4-Amino-5-carbethoxy-2-ethylmercaptopyrimidine

Database IDs

• CAS Number: 778-97-2
• MDL Number: MFCD00047375
• PubChem SID: 162078671
• PubChem CID: 97414

CALCULATED PROPERTIES

• Acid pKa: 17.347801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3669937
• LogD (pH = 7.4): 2.3853457
• Log P: 2.385585
• Molar Refractivity: 62.0128 cm^3
• Polarizability: 22.74539 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Crystalline Solid
• Melting Point: 87-90°C

Safety Information

• Storage Warning: Irritant

DETAILS

MP Biomedicals - 05203476

MP Biomedicals Rare Chemical collection