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

• ChemBase ID: 65847
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: C(=O)(c1ccc(cc1)N1CCN([C@@H](C1)C)C)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN([C@@H](C1)C)C
• InChI: InChI=1S/C14H20N2O2/c1-11-10-16(9-8-15(11)2)13-6-4-12(5-7-13)14(17)18-3/h4-7,11H,8-10H2,1-3H3/t11-/m1/s1
• InChIKey: OYEUPRPCCUJZEP-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1201670-91-8
• MDL Number: MFCD21648247
• PubChem SID: 162031586
• PubChem CID: 58016734

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.10300943
• LogD (pH = 7.4): 1.6592624
• Log P: 2.3484612
• Molar Refractivity: 72.9808 cm^3
• Polarizability: 27.730951 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%