2-amino(1,2-13C2)acetic acid

• ChemBase ID: 151442
• Molecular Formular: C2H5NO2
• Molecular Mass: 77.05190968
• Monoisotopic Mass: 77.03873808
• SMILES: [13CH2]([13C](=O)O)N
• Canonical SMILES: N[13CH2][13C](=O)O
• InChI: InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/i1+1,2+1
• InChIKey: DHMQDGOQFOQNFH-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino(1,2-^1^3C₂)acetic acid
• IUPAC Traditional name: amino(^1^3C₂)acetic acid
• Synonyms: Glycine-13C2; 甘氨酸-13C2

Database IDs

• CAS Number: 67836-01-5
• MDL Number: MFCD00037549
• PubChem SID: 162245595; 24857134
• PubChem CID: 12999325

CALCULATED PROPERTIES

• Acid pKa: 2.307457
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4094565
• LogD (pH = 7.4): -3.4150424
• Log P: -3.4094596
• Molar Refractivity: 16.0034 cm^3
• Polarizability: 6.549665 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 °C (dec.)(lit.)
• Mass Shift: M+2

Safety Information

• German water hazard class: 1

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 77.05 by atom % calculation
• Linear Formula: H2N13CH213CO2H

DETAILS

Sigma Aldrich - 283827

Packaging
1 g in glass bottle
250 mg in glass bottle
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