(2-13C,1,3-15N2)-1H-imidazole

• ChemBase ID: 136011
• Molecular Formular: C3H4N2
• Molecular Mass: 71.05673263
• Monoisotopic Mass: 71.03487276
• SMILES: c1c[15n][13cH][15nH]1
• Canonical SMILES: [13cH]1[15n]cc[15nH]1
• InChI: InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/i3+1,4+1,5+1
• InChIKey: RAXXELZNTBOGNW-FRSWOAELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-^1^3C,1,3-^1^5N₂)-1H-imidazole
• IUPAC Traditional name: (2-^1^3C,1,3-^1^5N₂)-1H-imidazole
• Synonyms: Imidazole-2-13C,15N2; 咪唑-2-13C,15N2

Database IDs

• MDL Number: MFCD08702854
• PubChem SID: 162230282
• PubChem CID: 66995563

CALCULATED PROPERTIES

• Acid pKa: 13.396939
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.69591075
• LogD (pH = 7.4): -0.24231982
• Log P: -0.14522421
• Molar Refractivity: 19.0128 cm^3
• Polarizability: 7.142212 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-91 °C(lit.)
• Boiling Point: 256 °C(lit.)
• Mass Shift: M+3

Product Information

• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 71.06 by atom % calculation
• Empirical Formula (Hill Notation): 13CC2H415N2

DETAILS

Sigma Aldrich - 607355

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.