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

• ChemBase ID: 280301
• Molecular Formular: C10H10ClN3O3
• Molecular Mass: 255.6577
• Monoisotopic Mass: 255.04106888
• SMILES: c1(c2c(oc1C)nc(nc2N)CCl)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)oc2c1c(N)nc(n2)CCl
• InChI: InChI=1S/C10H10ClN3O3/c1-4-6(10(15)16-2)7-8(12)13-5(3-11)14-9(7)17-4/h3H2,1-2H3,(H2,12,13,14)
• InChIKey: OHXKUTZONAZUFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09702321
• PubChem SID: 180665832
• PubChem CID: 25324022

CALCULATED PROPERTIES

• Acid pKa: 18.855097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8186431
• LogD (pH = 7.4): 1.818725
• Log P: 1.8187261
• Molar Refractivity: 63.0825 cm^3
• Polarizability: 23.394724 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.329

Product Information

• Purity: 95%