[2-hydroxy(2H4)ethyl]urea

• ChemBase ID: 135758
• Molecular Formular: C3H8N2O2
• Molecular Mass: 104.10782
• Monoisotopic Mass: 104.05857751
• SMILES: C(CO)NC(=O)N
• Canonical SMILES: NC(=O)NCCO
• InChI: InChI=1S/C3H8N2O2/c4-3(7)5-1-2-6/h6H,1-2H2,(H3,4,5,7)
• InChIKey: CLAHOZSYMRNIPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-hydroxy(^2H₄)ethyl]urea
• IUPAC Traditional name: 2-hydroxy(^2H₄)ethylurea
• Synonyms: 1-Ethanol-1,1,2,2,-d4-urea; 2-Hydroxyethyl-1,1,2,2,-d4-urea; (2-羟乙基)脲-1,1,2,2,-d4; β-羟乙基脲-1,1,2,2,-d4

Database IDs

• MDL Number: MFCD12546023
• PubChem SID: 162230031
• PubChem CID: 71309413

CALCULATED PROPERTIES

• Acid pKa: 15.053198
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.8302598
• LogD (pH = 7.4): -1.8302598
• Log P: -1.8302598
• Molar Refractivity: 24.3316 cm^3
• Polarizability: 9.338311 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-169 °C
• Mass Shift: M+4

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 108.06 by atom % calculation
• Linear Formula: HOCD2CD2NHC(O)NH2

DETAILS

Sigma Aldrich - 702544

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.