N-(2-methylpropyl)-2-oxoimidazolidine-1-carboxamide

• ChemBase ID: 158437
• Molecular Formular: C8H15N3O2
• Molecular Mass: 185.2236
• Monoisotopic Mass: 185.11642674
• SMILES: CC(C)CNC(=O)N1CCNC1=O
• Canonical SMILES: CC(CNC(=O)N1CCNC1=O)C
• InChI: InChI=1S/C8H15N3O2/c1-6(2)5-10-8(13)11-4-3-9-7(11)12/h6H,3-5H2,1-2H3,(H,9,12)(H,10,13)
• InChIKey: SBYAVOHNDJTVPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-2-oxoimidazolidine-1-carboxamide
• IUPAC Traditional name: isocarbamid
• Synonyms: Isocarbamide; 丁脒酰胺

Database IDs

• CAS Number: 30979-48-7
• EC Number: 250-410-0
• MDL Number: MFCD00055504
• PubChem SID: 162252573
• PubChem CID: 35699

CALCULATED PROPERTIES

• Acid pKa: 13.740279
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.03503534
• LogD (pH = 7.4): 0.035035145
• Log P: 0.03503534
• Molar Refractivity: 47.8505 cm^3
• Polarizability: 18.356083 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: NJ5000000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C8H15N3O2

DETAILS

Sigma Aldrich - 36134

Legal Information
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