2-(chloromethyl)-6-phenylfuro[2,3-d]pyrimidin-4-amine

• ChemBase ID: 254213
• Molecular Formular: C13H10ClN3O
• Molecular Mass: 259.691
• Monoisotopic Mass: 259.05123964
• SMILES: c12c(nc(nc2N)CCl)oc(c1)c1ccccc1
• Canonical SMILES: ClCc1nc(N)c2c(n1)oc(c2)c1ccccc1
• InChI: InChI=1S/C13H10ClN3O/c14-7-11-16-12(15)9-6-10(18-13(9)17-11)8-4-2-1-3-5-8/h1-6H,7H2,(H2,15,16,17)
• InChIKey: RLFHAURLPMNBRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-6-phenylfuro[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-(chloromethyl)-6-phenylfuro[2,3-d]pyrimidin-4-amine
• Synonyms: 2-(chloromethyl)-6-phenylfuro[2,3-d]pyrimidin-4-amine

Database IDs

• MDL Number: MFCD09702319
• PubChem SID: 164310123
• PubChem CID: 25324020

CALCULATED PROPERTIES

• Acid pKa: 19.742065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1392713
• LogD (pH = 7.4): 3.1393132
• Log P: 3.1393137
• Molar Refractivity: 70.9212 cm^3
• Polarizability: 28.002552 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.896

Product Information

• Purity: 95%