3-ethyl-4-oxo-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylic acid

• ChemBase ID: 249722
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: n1(c(nc2c(c1=O)ccc(C(=O)O)c2)S)CC
• Canonical SMILES: CCn1c(S)nc2c(c1=O)ccc(c2)C(=O)O
• InChI: InChI=1S/C11H10N2O3S/c1-2-13-9(14)7-4-3-6(10(15)16)5-8(7)12-11(13)17/h3-5H,2H2,1H3,(H,12,17)(H,15,16)
• InChIKey: JCGXPKNBKMBHKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-oxo-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylic acid
• IUPAC Traditional name: 3-ethyl-4-oxo-2-sulfanylquinazoline-7-carboxylic acid
• Synonyms: 3-ethyl-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylic acid

Database IDs

• MDL Number: MFCD07312881
• PubChem SID: 164305632
• PubChem CID: 4850196

CALCULATED PROPERTIES

• Acid pKa: 3.518603
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.023943095
• LogD (pH = 7.4): -2.150675
• Log P: 1.9984188
• Molar Refractivity: 67.5597 cm^3
• Polarizability: 24.141691 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.886

Product Information

• Purity: 95%