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

• ChemBase ID: 134757
• Molecular Formular: C4H5N3O
• Molecular Mass: 113.0888178
• Monoisotopic Mass: 113.03733158
• SMILES: c1c[15nH]c(=O)[15n]c1N
• Canonical SMILES: Nc1cc[15nH]c(=O)[15n]1
• InChI: InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)/i6+1,7+1
• InChIKey: OPTASPLRGRRNAP-AKZCFXPHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 287484-45-1
• MDL Number: MFCD00144033
• PubChem SID: 162229033
• PubChem CID: 66995323

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+2

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

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 113.05 by atom % calculation
• Empirical Formula (Hill Notation): C4H515N2NO

DETAILS

Sigma Aldrich - 587826

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.