4-(chloromethyl)-8-oxa-3,5-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

• ChemBase ID: 249737
• Molecular Formular: C11H7ClN2O2
• Molecular Mass: 234.63848
• Monoisotopic Mass: 234.01960515
• SMILES: c12c(nc([nH]c1=O)CCl)c1c(o2)cccc1
• Canonical SMILES: ClCc1[nH]c(=O)c2c(n1)c1ccccc1o2
• InChI: InChI=1S/C11H7ClN2O2/c12-5-8-13-9-6-3-1-2-4-7(6)16-10(9)11(15)14-8/h1-4H,5H2,(H,13,14,15)
• InChIKey: UTFOEOBMLILAKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-8-oxa-3,5-diazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• IUPAC Traditional name: 4-(chloromethyl)-8-oxa-3,5-diazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• Synonyms: 2-(chloromethyl)[1]benzofuro[3,2-d]pyrimidin-4(3H)-one

Database IDs

• CAS Number: 80550-76-1
• MDL Number: MFCD06254765
• PubChem SID: 164305647
• PubChem CID: 4738565

CALCULATED PROPERTIES

• Acid pKa: 8.344501
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.38937
• LogD (pH = 7.4): 1.3487747
• Log P: 1.3899088
• Molar Refractivity: 60.8617 cm^3
• Polarizability: 23.060577 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 1.427

Product Information

• Purity: 95%