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

• ChemBase ID: 65846
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C(=O)(c1ccc(cc1)N1C[C@H](NCC1)C)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN[C@@H](C1)C
• InChI: InChI=1S/C13H18N2O2/c1-10-9-15(8-7-14-10)12-5-3-11(4-6-12)13(16)17-2/h3-6,10,14H,7-9H2,1-2H3/t10-/m1/s1
• InChIKey: NHABNVYVQXLSEG-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1201670-92-9
• MDL Number: MFCD11112309
• PubChem SID: 162031585
• PubChem CID: 45072851

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0600417
• LogD (pH = 7.4): 0.4301481
• Log P: 1.9654133
• Molar Refractivity: 67.6861 cm^3
• Polarizability: 25.889479 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%