1-ethyl(2,3-13C2)piperazine

• ChemBase ID: 135224
• Molecular Formular: C6H14N2
• Molecular Mass: 116.17406968
• Monoisotopic Mass: 116.12240813
• SMILES: CCN1CCN[13CH2][13CH2]1
• Canonical SMILES: CCN1[13CH2][13CH2]NCC1
• InChI: InChI=1S/C6H14N2/c1-2-8-5-3-7-4-6-8/h7H,2-6H2,1H3/i3+1,5+1
• InChIKey: WGCYRFWNGRMRJA-ZIEKVONGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl(2,3-^1^3C₂)piperazine
• IUPAC Traditional name: 1-ethyl(2,3-^1^3C₂)piperazine
• Synonyms: N-Ethylpiperazine-2,3-13C2; N-乙基哌嗪-2,3-13C2

Database IDs

• MDL Number: MFCD04118169
• PubChem SID: 162229499
• PubChem CID: 66995612

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4818714
• LogD (pH = 7.4): -2.1601744
• Log P: 0.011049062
• Molar Refractivity: 35.4921 cm^3
• Polarizability: 14.118806 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 116.17 by atom % calculation
• Empirical Formula (Hill Notation): 13C2C4H14N2

DETAILS

Sigma Aldrich - 604577

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.