(13C)methyl (13C,15N)carbamate

• ChemBase ID: 136422
• Molecular Formular: C2H5NO2
• Molecular Mass: 78.04531857
• Monoisotopic Mass: 78.03577297
• SMILES: [13CH3]O[13C](=O)[15NH2]
• Canonical SMILES: [13CH3]O[13C](=O)[15NH2]
• InChI: InChI=1S/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4)/i1+1,2+1,3+1
• InChIKey: GTCAXTIRRLKXRU-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^3C)methyl (^1^3C,^1^5N)carbamate
• IUPAC Traditional name: (^1^3C)methyl (^1^3C,^1^5N)carbamate
• Synonyms: Urethylane-13C2,15N; Methyl carbamate-13C2,15N

Database IDs

• MDL Number: MFCD20257121
• PubChem SID: 162230692
• PubChem CID: 71309798

CALCULATED PROPERTIES

• Acid pKa: 15.228116
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.41099718
• LogD (pH = 7.4): -0.41099718
• Log P: -0.41099718
• Molar Refractivity: 16.0895 cm^3
• Polarizability: 6.4288325 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-58 °C(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36-40
• Safety Statements: 26
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H351
• GHS Precautionary statements: P281-P305 + P351 + P338

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 78.01 by atom % calculation
• Linear Formula: 15NH213COO13CH3

DETAILS

Sigma Aldrich - 696005

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.