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

• ChemBase ID: 66554
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: C(=O)(c1ccc(cc1)CN1CC(NCC1)C)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCNC(C1)C
• InChI: InChI=1S/C14H20N2O2/c1-11-9-16(8-7-15-11)10-12-3-5-13(6-4-12)14(17)18-2/h3-6,11,15H,7-10H2,1-2H3
• InChIKey: UMYOUNGBUSQMCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(3-methylpiperazin-1-yl)methyl]benzoate
• IUPAC Traditional name: methyl 4-[(3-methylpiperazin-1-yl)methyl]benzoate
• Synonyms: Methyl 4-(3-methylpiperazin-1-ylmethyl)benzoate

Database IDs

• CAS Number: 914349-83-0
• MDL Number: MFCD08275689
• PubChem SID: 162032291
• PubChem CID: 44828974

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4280782
• LogD (pH = 7.4): -0.14207542
• Log P: 1.7987663
• Molar Refractivity: 71.8002 cm^3
• Polarizability: 28.116478 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%