3-{3-oxo-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl}propanoic acid

• ChemBase ID: 230985
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: c12c(c(=O)[nH]c(n1)CCC(=O)O)c1c(s2)CCCC1
• Canonical SMILES: OC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
• InChI: InChI=1S/C13H14N2O3S/c16-10(17)6-5-9-14-12(18)11-7-3-1-2-4-8(7)19-13(11)15-9/h1-6H2,(H,16,17)(H,14,15,18)
• InChIKey: ZUYIZUTYDFCUMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-5-yl}propanoic acid
• IUPAC Traditional name: 3-{3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-5-yl}propanoic acid
• Synonyms: 3-(4-Oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidin-2-yl)-propionic acid

Database IDs

• CAS Number: 109164-47-8
• MDL Number: MFCD00432638
• PubChem SID: 164286895
• PubChem CID: 721688

CALCULATED PROPERTIES

• Acid pKa: 4.0961328
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6645391
• LogD (pH = 7.4): -1.000816
• Log P: 1.8061486
• Molar Refractivity: 71.9692 cm^3
• Polarizability: 26.296495 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 1.86

Product Information

• Purity: 95%