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

• ChemBase ID: 251865
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: c12c(ncn(c1=O)CCC(=O)O)sc1c2CCCC1
• Canonical SMILES: OC(=O)CCn1cnc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C13H14N2O3S/c16-10(17)5-6-15-7-14-12-11(13(15)18)8-3-1-2-4-9(8)19-12/h7H,1-6H2,(H,16,17)
• InChIKey: OCUIDGHTFTUMJB-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-4-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-4-yl}propanoic acid
• Synonyms: 3-(4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)propanoic acid

Database IDs

• MDL Number: MFCD02960611
• PubChem SID: 164307775
• PubChem CID: 731301

CALCULATED PROPERTIES

• Acid pKa: 4.159248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.82419413
• LogD (pH = 7.4): -0.8748275
• Log P: 2.0417774
• Molar Refractivity: 72.2661 cm^3
• Polarizability: 26.296555 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 1.791

Product Information

• Purity: 95%