(12C)urea

• ChemBase ID: 135595
• Molecular Formular: CH4N2O
• Molecular Mass: 60.04456
• Monoisotopic Mass: 60.03236276
• SMILES: [12C](=O)(N)N
• Canonical SMILES: N[12C](=O)N
• InChI: InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)/i1+0
• InChIKey: XSQUKJJJFZCRTK-IGMARMGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^2C)urea
• IUPAC Traditional name: (^1^2C)urea
• Synonyms: Urea-12C; 尿素-12C

Database IDs

• CAS Number: 57-13-6
• EC Number: 200-315-5
• MDL Number: MFCD00198123
• PubChem SID: 24858038; 162229869
• PubChem CID: 71309326

CALCULATED PROPERTIES

• Acid pKa: 15.731965
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.3638339
• LogD (pH = 7.4): -1.3638339
• Log P: -1.3638339
• Molar Refractivity: 13.1426 cm^3
• Polarizability: 5.02445 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-135 °C(lit.)
• Mass Shift: depleted

Safety Information

• RTECS: YR6250000
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... CA1(759), CA2(760), EPHX2(2053)mouse ... Ephx2(13850)rat ... Ppm1a(24666)

Product Information

• Isotopic Purity: 99.9 atom % 12C
• Description: 13C-depleted
• Mol. Weight: mol wt 60.04 by atom % calculation
• Linear Formula: H2N12CONH2

DETAILS

Sigma Aldrich - 299367

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.