5-nitro-2-(piperazin-1-yl)benzoic acid

• ChemBase ID: 42504
• Molecular Formular: C11H13N3O4
• Molecular Mass: 251.23862
• Monoisotopic Mass: 251.09060591
• SMILES: c1(ccc(c(c1)C(=O)O)N1CCNCC1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)c1cc(ccc1N1CCNCC1)[N+](=O)[O-]
• InChI: InChI=1S/C11H13N3O4/c15-11(16)9-7-8(14(17)18)1-2-10(9)13-5-3-12-4-6-13/h1-2,7,12H,3-6H2,(H,15,16)
• InChIKey: VWUVCZAMVSJRDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(piperazin-1-yl)benzoic acid
• IUPAC Traditional name: 5-nitro-2-(piperazin-1-yl)benzoic acid
• Synonyms: 5-Nitro-2-piperazinobenzenecarboxylic acid; 5-Nitro-2-piperazinobenzoic acid 95%

Database IDs

• CAS Number: 168123-39-5; 886360-73-2
• MDL Number: MFCD06659596
• PubChem SID: 162047267
• PubChem CID: 2764464

CALCULATED PROPERTIES

• Acid pKa: 4.014953
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3379884
• LogD (pH = 7.4): -1.3410783
• Log P: -1.3305156
• Molar Refractivity: 65.8229 cm^3
• Polarizability: 23.918945 Å^3
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 295 (dec) °C; 295 dec°C; 295°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%