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

• ChemBase ID: 250084
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: n1(c(nc2c(c1=O)cccc2)S)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1c(S)nc2c(c1=O)cccc2)C
• InChI: InChI=1S/C11H10N2O3S/c1-6(10(15)16)13-9(14)7-4-2-3-5-8(7)12-11(13)17/h2-6H,1H3,(H,12,17)(H,15,16)
• InChIKey: ULXFFSMPYTVYQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07339244
• PubChem SID: 164305994
• PubChem CID: 16226706

CALCULATED PROPERTIES

• Acid pKa: 3.19202
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.32574373
• LogD (pH = 7.4): -2.21141
• Log P: 1.7660224
• Molar Refractivity: 66.1334 cm^3
• Polarizability: 24.168995 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Hydrophobicity(logP): 1.739

Product Information

• Purity: 95%