(13C)methan(15N2)imidamide; acetic acid

• ChemBase ID: 135666
• Molecular Formular: C3H8N2O2
• Molecular Mass: 107.08729263
• Monoisotopic Mass: 107.05600213
• SMILES: CC(=O)O.[13CH](=[15NH])[15NH2]
• Canonical SMILES: CC(=O)O.[15NH2][13CH]=[15NH]
• InChI: InChI=1S/C2H4O2.CH4N2/c1-2(3)4;2-1-3/h1H3,(H,3,4);1H,(H3,2,3)/i;1+1,2+1,3+1
• InChIKey: XPOLVIIHTDKJRY-BURVIEGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^3C)methan(^1^5N₂)imidamide; acetic acid
• IUPAC Traditional name: (^1^3C)methan(^1^5N₂)imidamide; acetic acid
• Synonyms: Formamidine-13C,d,15N2 acetate; 醋酸甲脒-13C,d,15N2

Database IDs

• CAS Number: 1215774-22-3
• MDL Number: MFCD09842709
• PubChem SID: 162229939
• PubChem CID: 71309360

CALCULATED PROPERTIES

• Acid pKa: 4.54344
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2242727
• LogD (pH = 7.4): -2.9968748
• Log P: -0.22334571
• Molar Refractivity: 12.6437 cm^3
• Polarizability: 5.030792 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % 15N; 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 108.02 by atom % calculation
• Linear Formula: H15N=13CD15NH2·CH3COOH

DETAILS

Sigma Aldrich - 676152

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.