methyl 5-amino-2-(4-methylpiperazin-1-yl)benzoate

• ChemBase ID: 44525
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: c1(c(N2CCN(CC2)C)ccc(c1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(N)ccc1N1CCN(CC1)C
• InChI: InChI=1S/C13H19N3O2/c1-15-5-7-16(8-6-15)12-4-3-10(14)9-11(12)13(17)18-2/h3-4,9H,5-8,14H2,1-2H3
• InChIKey: TYZKUBXTEGKYTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-2-(4-methylpiperazin-1-yl)benzoate
• IUPAC Traditional name: methyl 5-amino-2-(4-methylpiperazin-1-yl)benzoate
• Synonyms: Methyl 5-amino-2-(4-methylpiperazino)-benzenecarboxylate; methyl 5-amino-2-(4-methylpiperazino)benzenecarboxylate

Database IDs

• MDL Number: MFCD11841015
• PubChem SID: 162049288
• PubChem CID: 36995513

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0621951
• LogD (pH = 7.4): 0.65313584
• Log P: 1.1029602
• Molar Refractivity: 73.2624 cm^3
• Polarizability: 27.034838 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91 °C; 89-91°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%