5-amino-2-(4-methylpiperazin-1-yl)benzoic acid

• ChemBase ID: 83085
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: Nc1cc(c(cc1)N1CCN(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1C(=O)O)N
• InChI: InChI=1S/C12H17N3O2/c1-14-4-6-15(7-5-14)11-3-2-9(13)8-10(11)12(16)17/h2-3,8H,4-7,13H2,1H3,(H,16,17)
• InChIKey: CNKGIXMRFVHXAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(4-methylpiperazin-1-yl)benzoic acid
• IUPAC Traditional name: 5-amino-2-(4-methylpiperazin-1-yl)benzoic acid
• Synonyms: 5-Amino-2-(4-methylpiperazin-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD06010036
• PubChem SID: 162070204
• PubChem CID: 1133647

CALCULATED PROPERTIES

• Acid pKa: 3.5998034
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2447174
• LogD (pH = 7.4): -1.6905837
• Log P: -1.6584874
• Molar Refractivity: 68.4933 cm^3
• Polarizability: 24.946554 Å^3
• Polar Surface Area: 69.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Air Sensitive