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

• ChemBase ID: 73381
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: N1(c2c(cccc2N)C(=O)O)CCNCC1
• Canonical SMILES: OC(=O)c1cccc(c1N1CCNCC1)N
• InChI: InChI=1S/C11H15N3O2/c12-9-3-1-2-8(11(15)16)10(9)14-6-4-13-5-7-14/h1-3,13H,4-7,12H2,(H,15,16)
• InChIKey: FALFNUUTHISYQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 394655-10-8
• MDL Number: MFCD06245325
• PubChem SID: 162038301
• PubChem CID: 2771612

CALCULATED PROPERTIES

• Acid pKa: 5.2239847
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2274373
• LogD (pH = 7.4): -2.0865562
• Log P: -2.0828369
• Molar Refractivity: 63.1986 cm^3
• Polarizability: 23.111856 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant