[2,5-dioxo(4-13C,3-15N)imidazolidin-4-yl]urea

• ChemBase ID: 135180
• Molecular Formular: C4H6N4O3
• Molecular Mass: 160.10150374
• Monoisotopic Mass: 160.0443798
• SMILES: [13CH]1(C(=O)NC(=O)[15NH]1)NC(=O)N
• Canonical SMILES: NC(=O)N[13CH]1[15NH]C(=O)NC1=O
• InChI: InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/i1+1,7+1
• InChIKey: POJWUDADGALRAB-SPBYTNOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,5-dioxo(4-^1^3C,3-^1^5N)imidazolidin-4-yl]urea
• IUPAC Traditional name: 2,5-dioxo(4-^1^3C,3-^1^5N)imidazolidin-4-ylurea
• Synonyms: DL-Allantoin-5-13C,1-15N; DL-尿囊素-5-13C,1-15N

Database IDs

• CAS Number: 285978-19-0
• PubChem SID: 162229455
• PubChem CID: 71309133

CALCULATED PROPERTIES

• Acid pKa: 8.929712
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -2.3607004
• LogD (pH = 7.4): -2.3730338
• Log P: -2.3605409
• Molar Refractivity: 32.0225 cm^3
• Polarizability: 12.4722 Å^3
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 °C (dec.)(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 160.09 by atom % calculation
• Empirical Formula (Hill Notation): 13CC3H615NN3O3

DETAILS

Sigma Aldrich - 608513

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.