2-({4-[(carboxymethyl)sulfanyl]quinazolin-2-yl}sulfanyl)acetic acid

• ChemBase ID: 28146
• Molecular Formular: C12H10N2O4S2
• Molecular Mass: 310.3488
• Monoisotopic Mass: 310.00819881
• SMILES: n1c(c2c(nc1SCC(=O)O)cccc2)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc(SCC(=O)O)c2c(n1)cccc2
• InChI: InChI=1S/C12H10N2O4S2/c15-9(16)5-19-11-7-3-1-2-4-8(7)13-12(14-11)20-6-10(17)18/h1-4H,5-6H2,(H,15,16)(H,17,18)
• InChIKey: VLBSBHSNWOALSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[(carboxymethyl)sulfanyl]quinazolin-2-yl}sulfanyl)acetic acid
• IUPAC Traditional name: ({4-[(carboxymethyl)sulfanyl]quinazolin-2-yl}sulfanyl)acetic acid
• Synonyms: ({2-[(Carboxymethyl)thio]quinazolin-4-yl}thio)-acetic acid

Database IDs

• MDL Number: MFCD03083377
• PubChem SID: 160991453
• PubChem CID: 2772600

CALCULATED PROPERTIES

• Acid pKa: 3.103642
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7650489
• LogD (pH = 7.4): -4.456286
• Log P: 2.2880392
• Molar Refractivity: 77.0422 cm^3
• Polarizability: 30.626022 Å^3
• Polar Surface Area: 100.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false