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

• ChemBase ID: 116884
• Molecular Formular: C11H13N3O4
• Molecular Mass: 251.23862
• Monoisotopic Mass: 251.09060591
• SMILES: c1(c([N+](=O)[O-])ccc(c1)N1CCNCC1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1[N+](=O)[O-])N1CCNCC1
• InChI: InChI=1S/C11H13N3O4/c15-11(16)9-7-8(1-2-10(9)14(17)18)13-5-3-12-4-6-13/h1-2,7,12H,3-6H2,(H,15,16)
• InChIKey: BTBYYNWGQJULDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-5-(piperazin-1-yl)benzoic acid
• IUPAC Traditional name: 2-nitro-5-(piperazin-1-yl)benzoic acid
• Synonyms: 2-nitro-5-piperazin-1-ylbenzoic acid

Database IDs

• MDL Number: MFCD09991733
• PubChem SID: 162101749
• PubChem CID: 10562687

CALCULATED PROPERTIES

• Acid pKa: 2.9483845
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.329578
• LogD (pH = 7.4): -1.3427889
• Log P: -1.3292863
• Molar Refractivity: 65.8229 cm^3
• Polarizability: 23.921509 Å^3
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.725

Product Information

• Purity: 95+%