6-chloro-8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene

• ChemBase ID: 68404
• Molecular Formular: C10H5ClN2O
• Molecular Mass: 204.6125
• Monoisotopic Mass: 204.00904047
• SMILES: c1nc2c(c(n1)Cl)oc1c2cccc1
• Canonical SMILES: Clc1ncnc2c1oc1c2cccc1
• InChI: InChI=1S/C10H5ClN2O/c11-10-9-8(12-5-13-10)6-3-1-2-4-7(6)14-9/h1-5H
• InChIKey: ABRHSRPOYMSBOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene; 6-chloro-8-oxa-3,5-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• IUPAC Traditional name: 6-chloro-8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene; 6-chloro-8-oxa-3,5-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene
• Synonyms: 4-Chlorobenzofuro[3,2-d]pyrimidine; 4-Chloro-benzo[4,5]furo[3,2-d]pyrimidine

Database IDs

• CAS Number: 39876-88-5
• MDL Number: MFCD00763943
• PubChem SID: 162034135
• PubChem CID: 609295

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.437809
• LogD (pH = 7.4): 2.437809
• Log P: 2.437809
• Molar Refractivity: 53.3852 cm^3
• Polarizability: 22.422958 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.593

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%