3-{12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl}propanoic acid

• ChemBase ID: 234632
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: c12c(c(=O)[nH]c(n1)CCC(=O)O)c1c(s2)CCC1
• Canonical SMILES: OC(=O)CCc1[nH]c(=O)c2c(n1)sc1c2CCC1
• InChI: InChI=1S/C12H12N2O3S/c15-9(16)5-4-8-13-11(17)10-6-2-1-3-7(6)18-12(10)14-8/h1-5H2,(H,15,16)(H,13,14,17)
• InChIKey: XKPJAYXICQQVTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{12-oxo-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-10-yl}propanoic acid
• IUPAC Traditional name: 3-{12-oxo-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-10-yl}propanoic acid
• Synonyms: 3-(4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD00441400
• PubChem SID: 164290542
• PubChem CID: 3836940

CALCULATED PROPERTIES

• Acid pKa: 4.1073275
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.23033357
• LogD (pH = 7.4): -1.4387629
• Log P: 1.3657761
• Molar Refractivity: 67.3682 cm^3
• Polarizability: 24.476099 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 1.3

Product Information

• Purity: 95%