(1,2-13C2)ethan(15N2)imidamide hydrochloride

• ChemBase ID: 136668
• Molecular Formular: C2H7ClN2
• Molecular Mass: 98.51550747
• Monoisotopic Mass: 98.03055538
• SMILES: [13CH3][13C](=[15NH])[15NH2].Cl
• Canonical SMILES: [13CH3][13C](=[15NH])[15NH2].Cl
• InChI: InChI=1S/C2H6N2.ClH/c1-2(3)4;/h1H3,(H3,3,4);1H/i1+1,2+1,3+1,4+1
• InChIKey: WCQOBLXWLRDEQA-UJNKEPEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2-^1^3C₂)ethan(^1^5N₂)imidamide hydrochloride
• IUPAC Traditional name: (1,2-^1^3C₂)ethan(^1^5N₂)imidamide hydrochloride
• Synonyms: Acetamidine-13C2,15N2 hydrochloride

Database IDs

• MDL Number: MFCD20527192
• PubChem SID: 162230938
• PubChem CID: 71309972

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3759153
• LogD (pH = 7.4): -3.37563
• Log P: -0.9604601
• Molar Refractivity: 27.06 cm^3
• Polarizability: 6.279968 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-170 °C(lit.)
• Mass Shift: M+4

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 98.48 by atom % calculation
• Linear Formula: 13CH313C(15NH2)=15NH•HCl

DETAILS

Sigma Aldrich - 688428

包装
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.