8-oxa-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-6-thiol

• ChemBase ID: 248938
• Molecular Formular: C10H6N2OS
• Molecular Mass: 202.23244
• Monoisotopic Mass: 202.02008382
• SMILES: c12oc3c(c1ncnc2S)cccc3
• Canonical SMILES: Sc1ncnc2c1oc1c2cccc1
• InChI: InChI=1S/C10H6N2OS/c14-10-9-8(11-5-12-10)6-3-1-2-4-7(6)13-9/h1-5H,(H,11,12,14)
• InChIKey: BEYGQMGDXGLAGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxa-3,5-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene-6-thiol
• IUPAC Traditional name: 8-oxa-3,5-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene-6-thiol
• Synonyms: [1]benzofuro[3,2-d]pyrimidine-4-thiol

Database IDs

• MDL Number: MFCD00460777
• PubChem SID: 164304848
• PubChem CID: 3131839

CALCULATED PROPERTIES

• Acid pKa: 7.569376
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2977042
• LogD (pH = 7.4): 2.0875866
• Log P: 2.301252
• Molar Refractivity: 55.8424 cm^3
• Polarizability: 23.562992 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.842

Product Information

• Purity: 95%