methyl 3-(4-methylpiperazin-1-yl)benzoate

• ChemBase ID: 142781
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: CN1CCN(CC1)c1cccc(c1)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(c1)N1CCN(CC1)C
• InChI: InChI=1S/C13H18N2O2/c1-14-6-8-15(9-7-14)12-5-3-4-11(10-12)13(16)17-2/h3-5,10H,6-9H2,1-2H3
• InChIKey: LPOJJZXQESTVEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-methylpiperazin-1-yl)benzoate
• IUPAC Traditional name: methyl 3-(4-methylpiperazin-1-yl)benzoate
• Synonyms: Methyl 3-(4-methylpiperazino)benzoate; 1-(3-Carbomethoxyphenyl)-4-methylpiperazine; 3-(4-甲基哌嗪)苯甲酸甲酯; 1-(3-甲氧羰基苯基)-4-甲基哌嗪

Database IDs

• CAS Number: 474334-89-9
• MDL Number: MFCD07369792
• PubChem SID: 162237007; 24884114
• PubChem CID: 16217966

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2585601
• LogD (pH = 7.4): 1.4494482
• Log P: 1.9318862
• Molar Refractivity: 68.562 cm^3
• Polarizability: 25.890205 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 169-172 °C/0.9 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.119 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.563(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H18N2O2

DETAILS

Sigma Aldrich - 655570

Packaging
1, 5 g in glass bottle