ethyl 4-amino-2-(chloromethyl)-6-methylfuro[2,3-d]pyrimidine-5-carboxylate

• ChemBase ID: 242222
• Molecular Formular: C11H12ClN3O3
• Molecular Mass: 269.68428
• Monoisotopic Mass: 269.05671894
• SMILES: c1(c2c(oc1C)nc(nc2N)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)oc2c1c(N)nc(n2)CCl
• InChI: InChI=1S/C11H12ClN3O3/c1-3-17-11(16)7-5(2)18-10-8(7)9(13)14-6(4-12)15-10/h3-4H2,1-2H3,(H2,13,14,15)
• InChIKey: KOBQSKWIQCCKOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-2-(chloromethyl)-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-amino-2-(chloromethyl)-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
• Synonyms: ethyl 4-amino-2-(chloromethyl)-6-methylfuro[2,3-d]pyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD06370769
• PubChem SID: 164298132
• PubChem CID: 2454961

CALCULATED PROPERTIES

• Acid pKa: 18.85497
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1684272
• LogD (pH = 7.4): 2.168509
• Log P: 2.1685102
• Molar Refractivity: 67.8311 cm^3
• Polarizability: 25.215038 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 1.858

Product Information

• Purity: 95%