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

• ChemBase ID: 250484
• Molecular Formular: C13H14N2O4S
• Molecular Mass: 294.32626
• Monoisotopic Mass: 294.06742794
• SMILES: n1(c(nc2c(c1=O)ccc(C(=O)O)c2)S)CCCOC
• Canonical SMILES: COCCCn1c(S)nc2c(c1=O)ccc(c2)C(=O)O
• InChI: InChI=1S/C13H14N2O4S/c1-19-6-2-5-15-11(16)9-4-3-8(12(17)18)7-10(9)14-13(15)20/h3-4,7H,2,5-6H2,1H3,(H,14,20)(H,17,18)
• InChIKey: HMKBWMXLPYPNNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07366414
• PubChem SID: 164306394
• PubChem CID: 7131151

CALCULATED PROPERTIES

• Acid pKa: 3.5159466
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3641995
• LogD (pH = 7.4): -2.4762068
• Log P: 1.6545951
• Molar Refractivity: 78.72 cm^3
• Polarizability: 28.53449 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.635

Product Information

• Purity: 95%