(1H-1,3-benzodiazol-2-yl)urea

• ChemBase ID: 148449
• Molecular Formular: C8H8N4O
• Molecular Mass: 176.17532
• Monoisotopic Mass: 176.0698109
• SMILES: c1ccc2c(c1)[nH]c(n2)NC(=O)N
• Canonical SMILES: NC(=O)Nc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C8H8N4O/c9-7(13)12-8-10-5-3-1-2-4-6(5)11-8/h1-4H,(H4,9,10,11,12,13)
• InChIKey: LNYZEFQMIURYEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,3-benzodiazol-2-yl)urea
• IUPAC Traditional name: 1H-1,3-benzodiazol-2-ylurea
• Synonyms: 2-Benzimidazolylurea; 2-苯并咪唑基间二氮茚基脲

Database IDs

• CAS Number: 24370-25-0
• EC Number: 246-209-2
• MDL Number: MFCD00005589
• PubChem SID: 24891838; 162242624
• PubChem CID: 32346

CALCULATED PROPERTIES

• Acid pKa: 9.599637
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.84751725
• LogD (pH = 7.4): 0.8454092
• Log P: 0.8479188
• Molar Refractivity: 47.9815 cm^3
• Polarizability: 18.820482 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H8N4O

DETAILS

Sigma Aldrich - B5453

Packaging
5 g in glass bottle