sodium (4-oxo-3,4-dihydroquinazolin-2-yl)methanesulfonate

• ChemBase ID: 259669
• Molecular Formular: C9H7N2NaO4S
• Molecular Mass: 262.21765
• Monoisotopic Mass: 262.002422
• SMILES: S(=O)(=O)(Cc1[nH]c(=O)c2c(n1)cccc2)[O-].[Na+]
• Canonical SMILES: O=c1[nH]c(nc2c1cccc2)CS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C9H8N2O4S.Na/c12-9-6-3-1-2-4-7(6)10-8(11-9)5-16(13,14)15;/h1-4H,5H2,(H,10,11,12)(H,13,14,15);/q;+1/p-1
• InChIKey: HXKDWHDMVPALBY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (4-oxo-3,4-dihydroquinazolin-2-yl)methanesulfonate
• IUPAC Traditional name: sodium (4-oxo-3H-quinazolin-2-yl)methanesulfonate
• Synonyms: sodium (4-oxo-3,4-dihydroquinazolin-2-yl)methanesulfonate

Database IDs

• MDL Number: MFCD11858118
• PubChem SID: 164315579
• PubChem CID: 45791439

CALCULATED PROPERTIES

• Acid pKa: -1.9496205
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.215795
• LogD (pH = 7.4): -2.4030924
• Log P: 0.33300638
• Molar Refractivity: 56.612 cm^3
• Polarizability: 21.484798 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.831

Product Information

• Purity: 95%