acetylurea

• ChemBase ID: 251290
• Molecular Formular: C3H6N2O2
• Molecular Mass: 102.09194
• Monoisotopic Mass: 102.04292744
• SMILES: N(C(=O)N)C(=O)C
• Canonical SMILES: CC(=O)NC(=O)N
• InChI: InChI=1S/C3H6N2O2/c1-2(6)5-3(4)7/h1H3,(H3,4,5,6,7)
• InChIKey: GKRZNOGGALENQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetylurea
• IUPAC Traditional name: acetamide, N-(aminocarbonyl)-
• Synonyms: N-(Aminocarbonyl)acetamide; Acetylurea; N-(aminocarbonyl)acetamide; 乙酰脲

Database IDs

• CAS Number: 591-07-1
• EC Number: 209-698-3
• MDL Number: MFCD00038140
• Beilstein Number: 1751301
• PubChem SID: 164307200
• PubChem CID: 68956

CALCULATED PROPERTIES

• Acid pKa: 11.82583
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3752258
• LogD (pH = 7.4): -1.3752416
• Log P: -1.3752255
• Molar Refractivity: 22.7085 cm^3
• Polarizability: 8.810432 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-218°C; 216 - 218°C
• Hydrophobicity(logP): -1.034

Safety Information

• RTECS: AB4331500
• TSCA Listed: 是

Product Information

• Purity: 95%; 98%