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

• ChemBase ID: 249987
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C11H10N2O3S/c14-9(15)5-6-13-10(16)7-3-1-2-4-8(7)12-11(13)17/h1-4H,5-6H2,(H,12,17)(H,14,15)
• InChIKey: XUCGMSJYHMYNPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03030126
• PubChem SID: 164305897
• PubChem CID: 4136786

CALCULATED PROPERTIES

• Acid pKa: 3.651102
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2135977
• LogD (pH = 7.4): -2.4202137
• Log P: 1.523185
• Molar Refractivity: 66.3389 cm^3
• Polarizability: 24.168884 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): 1.254

Product Information

• Purity: 95%