3-(2-methylpropyl)-4-oxo-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylic acid

• ChemBase ID: 240620
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: n1(c(nc2c(c1=O)ccc(C(=O)O)c2)S)CC(C)C
• Canonical SMILES: CC(Cn1c(S)nc2c(c1=O)ccc(c2)C(=O)O)C
• InChI: InChI=1S/C13H14N2O3S/c1-7(2)6-15-11(16)9-4-3-8(12(17)18)5-10(9)14-13(15)19/h3-5,7H,6H2,1-2H3,(H,14,19)(H,17,18)
• InChIKey: KARRMKIQVJGJSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropyl)-4-oxo-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylic acid
• IUPAC Traditional name: 3-(2-methylpropyl)-4-oxo-2-sulfanylquinazoline-7-carboxylic acid
• Synonyms: 3-isobutyl-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylic acid

Database IDs

• MDL Number: MFCD06362469
• PubChem SID: 164296530
• PubChem CID: 2546211

CALCULATED PROPERTIES

• Acid pKa: 3.5147152
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.87001586
• LogD (pH = 7.4): -1.2261655
• Log P: 2.885914
• Molar Refractivity: 76.5553 cm^3
• Polarizability: 27.80078 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.814

Product Information

• Purity: 95%