3-(7-chloro-4-oxo-2-sulfanyl-3,4-dihydroquinazolin-3-yl)propanoic acid

• ChemBase ID: 249479
• Molecular Formular: C11H9ClN2O3S
• Molecular Mass: 284.71876
• Monoisotopic Mass: 284.00224084
• SMILES: n1(c(nc2c(c1=O)ccc(c2)Cl)S)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(S)nc2c(c1=O)ccc(c2)Cl
• InChI: InChI=1S/C11H9ClN2O3S/c12-6-1-2-7-8(5-6)13-11(18)14(10(7)17)4-3-9(15)16/h1-2,5H,3-4H2,(H,13,18)(H,15,16)
• InChIKey: FPMPJYBDYCYZIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-chloro-4-oxo-2-sulfanyl-3,4-dihydroquinazolin-3-yl)propanoic acid
• IUPAC Traditional name: 3-(7-chloro-4-oxo-2-sulfanylquinazolin-3-yl)propanoic acid
• Synonyms: 3-(7-chloro-2-mercapto-4-oxoquinazolin-3(4H)-yl)propanoic acid

Database IDs

• MDL Number: MFCD06655838
• PubChem SID: 164305389
• PubChem CID: 4846177

CALCULATED PROPERTIES

• Acid pKa: 3.4782422
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.21292129
• LogD (pH = 7.4): -1.9764351
• Log P: 2.3030686
• Molar Refractivity: 71.1437 cm^3
• Polarizability: 26.114462 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.991

Product Information

• Purity: 95%