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

• ChemBase ID: 73383
• Molecular Formular: C11H13N3O4
• Molecular Mass: 251.23862
• Monoisotopic Mass: 251.09060591
• SMILES: [N+](=O)(c1cccc(c1N1CCNCC1)C(=O)O)[O-]
• Canonical SMILES: OC(=O)c1cccc(c1N1CCNCC1)[N+](=O)[O-]
• InChI: InChI=1S/C11H13N3O4/c15-11(16)8-2-1-3-9(14(17)18)10(8)13-6-4-12-5-7-13/h1-3,12H,4-7H2,(H,15,16)
• InChIKey: BFBIXTPJJSLRIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-2-(piperazin-1-yl)benzoic acid
• IUPAC Traditional name: 3-nitro-2-(piperazin-1-yl)benzoic acid
• Synonyms: 3-Nitro-2-piperazin-1-ylbenzoic acid

Database IDs

• CAS Number: 374063-89-5
• MDL Number: MFCD06245327
• PubChem SID: 162038303
• PubChem CID: 2771614

CALCULATED PROPERTIES

• Acid pKa: 3.9774175
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.336895
• LogD (pH = 7.4): -1.343533
• Log P: -1.3301346
• Molar Refractivity: 65.8229 cm^3
• Polarizability: 23.92167 Å^3
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant