1-(carbamoylamino)(1-13C)formamide

• ChemBase ID: 134679
• Molecular Formular: C2H5N3O2
• Molecular Mass: 105.06530968
• Monoisotopic Mass: 105.04488609
• SMILES: [13C](=O)(N)N[13C](=O)N
• Canonical SMILES: N[13C](=O)N[13C](=O)N
• InChI: InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)/i1+1,2+1
• InChIKey: OHJMTUPIZMNBFR-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylamino)(1-^1^3C)formamide
• IUPAC Traditional name: 1-(carbamoylamino)(1-^1^3C)formamide
• Synonyms: Biuret-13C2; 缩二脲-13C2

Database IDs

• CAS Number: 287389-41-7
• MDL Number: MFCD01075572
• PubChem SID: 162228955
• PubChem CID: 71308860

CALCULATED PROPERTIES

• Acid pKa: 11.795415
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.7087713
• LogD (pH = 7.4): -1.7087883
• Log P: -1.7087711
• Molar Refractivity: 21.3852 cm^3
• Polarizability: 8.194691 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 185-190 °C (dec.)(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: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 105.06 by atom % calculation
• Linear Formula: H2N(13CO)NH(13CO)NH2

DETAILS

Sigma Aldrich - 588253

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.