2-[(5-nitro-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid

• ChemBase ID: 24835
• Molecular Formular: C9H7N3O4S
• Molecular Mass: 253.23458
• Monoisotopic Mass: 253.01572672
• SMILES: c1(nc2c([nH]1)ccc([N+](=O)[O-])c2)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc2c([nH]1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C9H7N3O4S/c13-8(14)4-17-9-10-6-2-1-5(12(15)16)3-7(6)11-9/h1-3H,4H2,(H,10,11)(H,13,14)
• InChIKey: SMTHPGGRKWIUEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-nitro-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid; 2-[(6-nitro-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(5-nitro-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid; [(5-nitro-3H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid
• Synonyms: [(5-Nitro-1H-benzimidazol-2-yl)thio]acetic acid; [(6-Nitro-1H-benzimidazol-2-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD03546628; MFCD01461535
• PubChem SID: 160988142
• PubChem CID: 698672

CALCULATED PROPERTIES

• Acid pKa: 2.9063103
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.66989523
• LogD (pH = 7.4): -1.8145298
• Log P: 0.7854864
• Molar Refractivity: 60.7576 cm^3
• Polarizability: 23.856573 Å^3
• Polar Surface Area: 111.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false