(1,2-13C2)acetic acid (15N)amine

• ChemBase ID: 135252
• Molecular Formular: C2H7NO2
• Molecular Mass: 80.06119857
• Monoisotopic Mass: 80.05142304
• SMILES: [13CH3][13C](=O)O.[15NH3]
• Canonical SMILES: [13CH3][13C](=O)O.[15NH3]
• InChI: InChI=1S/C2H4O2.H3N/c1-2(3)4;/h1H3,(H,3,4);1H3/i1+1,2+1;1+1
• InChIKey: USFZMSVCRYTOJT-BQCHDQQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2-^1^3C₂)acetic acid (^1^5N)amine
• IUPAC Traditional name: (^1^3C₂)acetic acid (^1^5N)amine
• Synonyms: Ammonium-15N acetate-13C2; 乙酸-13C2 铵-15N

Database IDs

• CAS Number: 285977-79-9
• MDL Number: MFCD00190270
• PubChem SID: 162229527
• PubChem CID: 71309178

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

• Melting Point: 110-112 °C (dec.)(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 80.03 by atom % calculation
• Linear Formula: 13CH313CO215NH4

DETAILS

Sigma Aldrich - 607460

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.