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

• ChemBase ID: 249986
• Molecular Formular: C10H8N2O3S
• Molecular Mass: 236.24712
• Monoisotopic Mass: 236.02556313
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C10H8N2O3S/c13-8(14)5-12-9(15)6-3-1-2-4-7(6)11-10(12)16/h1-4H,5H2,(H,11,16)(H,13,14)
• InChIKey: NHSQTARVCMCFRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02650883
• PubChem SID: 164305896
• PubChem CID: 1093118

CALCULATED PROPERTIES

• Acid pKa: 3.1290138
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9637771
• LogD (pH = 7.4): -2.81228
• Log P: 1.1655872
• Molar Refractivity: 61.6395 cm^3
• Polarizability: 22.342663 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): 1.21

Product Information

• Purity: 95%