4-amino-1,2-dihydro(2,4-13C2,1,3-15N2)pyrimidin-2-one

• ChemBase ID: 145917
• Molecular Formular: C4H5N3O
• Molecular Mass: 116.06753637
• Monoisotopic Mass: 116.04107615
• SMILES: c1c[15nH][13c](=O)[15n][13c]1[15NH2]
• Canonical SMILES: [15NH2][13c]1cc[15nH][13c](=O)[15n]1
• InChI: InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)/i3+1,4+1,5+1,6+1,7+1
• InChIKey: OPTASPLRGRRNAP-SLOBMOILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1,2-dihydro(2,4-^1^3C₂,1,3-^1^5N₂)pyrimidin-2-one
• IUPAC Traditional name: 4-amino(2,4-^1^3C₂,1,3-^1^5N₂)-1H-pyrimidin-2-one
• Synonyms: Cytosine-2,4-13C2,15N3

Database IDs

• CAS Number: 285978-06-5
• MDL Number: MFCD00190300
• PubChem SID: 24872718; 162240117
• PubChem CID: 66995256

CALCULATED PROPERTIES

• Acid pKa: 9.98449
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2378829
• LogD (pH = 7.4): -1.2385703
• Log P: -1.2375661
• Molar Refractivity: 27.9485 cm^3
• Polarizability: 10.264828 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 115.99 by atom % calculation
• Empirical Formula (Hill Notation): 13C2C2H515N3O

DETAILS

Sigma Aldrich - 492108

Packaging
10 mg in glass bottle
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.