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

• ChemBase ID: 271665
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: c1(cc(N2CCN(CC2)C)ccc1N)C(=O)O
• Canonical SMILES: CN1CCN(CC1)c1ccc(c(c1)C(=O)O)N
• InChI: InChI=1S/C12H17N3O2/c1-14-4-6-15(7-5-14)9-2-3-11(13)10(8-9)12(16)17/h2-3,8H,4-7,13H2,1H3,(H,16,17)
• InChIKey: JFANXMJCQYGAIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12869794
• PubChem SID: 164327575
• PubChem CID: 50989007

CALCULATED PROPERTIES

• Acid pKa: 2.8114705
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3331003
• LogD (pH = 7.4): -1.029406
• Log P: -0.99136865
• Molar Refractivity: 68.4933 cm^3
• Polarizability: 24.946474 Å^3
• Polar Surface Area: 69.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.986

Product Information

• Purity: 95%