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

• ChemBase ID: 306980
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: c1(cc(N2CCNCC2)ccc1O)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1O)N1CCNCC1
• InChI: InChI=1S/C11H14N2O3/c14-10-2-1-8(7-9(10)11(15)16)13-5-3-12-4-6-13/h1-2,7,12,14H,3-6H2,(H,15,16)
• InChIKey: DBKBWPCILQUSPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 446831-30-7
• MDL Number: MFCD03444498

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.92479825
• LogD (pH = 7.4): -0.9339001
• Log P: -0.9230984
• Molar Refractivity: 60.4791 cm^3
• Polarizability: 22.591942 Å^3
• Polar Surface Area: 72.8 Å^2