methyl 6-(4-benzylpiperazin-1-yl)pyridine-3-carboxylate

• ChemBase ID: 42620
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: N1(c2ncc(C(=O)OC)cc2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: COC(=O)c1ccc(nc1)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H21N3O2/c1-23-18(22)16-7-8-17(19-13-16)21-11-9-20(10-12-21)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
• InChIKey: YSAFROZAEXKPKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(4-benzylpiperazin-1-yl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(4-benzylpiperazin-1-yl)pyridine-3-carboxylate
• Synonyms: Methyl 6-(4-benzylpiperazino)nicotinate

Database IDs

• MDL Number: MFCD01936461
• PubChem SID: 162047383
• PubChem CID: 2764517

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8897857
• LogD (pH = 7.4): 2.584966
• Log P: 3.0331445
• Molar Refractivity: 91.3312 cm^3
• Polarizability: 34.586647 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 104 °C; 101-104°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%