2-{8-oxa-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylsulfanyl}acetic acid

• ChemBase ID: 248973
• Molecular Formular: C12H8N2O3S
• Molecular Mass: 260.26852
• Monoisotopic Mass: 260.02556313
• SMILES: c12oc3c(c1ncnc2SCC(=O)O)cccc3
• Canonical SMILES: OC(=O)CSc1ncnc2c1oc1c2cccc1
• InChI: InChI=1S/C12H8N2O3S/c15-9(16)5-18-12-11-10(13-6-14-12)7-3-1-2-4-8(7)17-11/h1-4,6H,5H2,(H,15,16)
• InChIKey: HALDSIZWNUXVID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-oxa-3,5-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylsulfanyl}acetic acid
• IUPAC Traditional name: {8-oxa-3,5-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylsulfanyl}acetic acid
• Synonyms: ([1]benzofuro[3,2-d]pyrimidin-4-ylthio)acetic acid

Database IDs

• MDL Number: MFCD00652929
• PubChem SID: 164304883
• PubChem CID: 2562079

CALCULATED PROPERTIES

• Acid pKa: 4.3028636
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7810046
• LogD (pH = 7.4): -0.9580272
• Log P: 2.002911
• Molar Refractivity: 66.8237 cm^3
• Polarizability: 27.714832 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.227

Product Information

• Purity: 95%