4-oxo-3-(prop-2-en-1-yl)-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylic acid

• ChemBase ID: 234893
• Molecular Formular: C12H10N2O3S
• Molecular Mass: 262.2844
• Monoisotopic Mass: 262.04121319
• SMILES: n1(c(nc2c(c1=O)ccc(C(=O)O)c2)S)CC=C
• Canonical SMILES: C=CCn1c(S)nc2c(c1=O)ccc(c2)C(=O)O
• InChI: InChI=1S/C12H10N2O3S/c1-2-5-14-10(15)8-4-3-7(11(16)17)6-9(8)13-12(14)18/h2-4,6H,1,5H2,(H,13,18)(H,16,17)
• InChIKey: IQUIBCXRPSGZSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-(prop-2-en-1-yl)-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylic acid
• IUPAC Traditional name: 4-oxo-3-(prop-2-en-1-yl)-2-sulfanylquinazoline-7-carboxylic acid
• Synonyms: 3-allyl-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylic acid

Database IDs

• MDL Number: MFCD03030058
• PubChem SID: 164290803
• PubChem CID: 704193

CALCULATED PROPERTIES

• Acid pKa: 3.5152924
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3507689
• LogD (pH = 7.4): -1.7692804
• Log P: 2.3728607
• Molar Refractivity: 71.9738 cm^3
• Polarizability: 25.722115 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.131

Product Information

• Purity: 95%