4-chlorofuro[3,2-d]pyrimidine

• ChemBase ID: 54932
• Molecular Formular: C6H3ClN2O
• Molecular Mass: 154.55382
• Monoisotopic Mass: 153.99339041
• SMILES: c1nc2c(c(n1)Cl)occ2
• Canonical SMILES: Clc1ncnc2c1occ2
• InChI: InChI=1S/C6H3ClN2O/c7-6-5-4(1-2-10-5)8-3-9-6/h1-3H
• InChIKey: OVOINUKCVYVMEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorofuro[3,2-d]pyrimidine
• IUPAC Traditional name: 4-chlorofuro[3,2-d]pyrimidine
• Synonyms: 4-Chlorofuro[3,2-d]pyrimidine

Database IDs

• CAS Number: 655255-09-7
• MDL Number: MFCD09834944
• PubChem SID: 162059695
• PubChem CID: 17965852

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4189295
• LogD (pH = 7.4): 1.418931
• Log P: 1.418931
• Molar Refractivity: 37.0575 cm^3
• Polarizability: 14.9145975 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%