methyl 6-(piperazin-1-yl)pyridine-3-carboxylate

• ChemBase ID: 43299
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: c1(ncc(C(=O)OC)cc1)N1CCNCC1
• Canonical SMILES: COC(=O)c1ccc(nc1)N1CCNCC1
• InChI: InChI=1S/C11H15N3O2/c1-16-11(15)9-2-3-10(13-8-9)14-6-4-12-5-7-14/h2-3,8,12H,4-7H2,1H3
• InChIKey: HMFYTTJLIFNUCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(piperazin-1-yl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(piperazin-1-yl)pyridine-3-carboxylate
• Synonyms: Methyl 6-piperazinonicotinate

Database IDs

• CAS Number: 132144-03-7
• MDL Number: MFCD00894966
• PubChem SID: 162048062
• PubChem CID: 14987928

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0217369
• LogD (pH = 7.4): -0.44058806
• Log P: 0.92562336
• Molar Refractivity: 61.4239 cm^3
• Polarizability: 23.16743 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-167°C; 96 - 99 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%