[(6-chloropyridin-2-yl)amino]urea

• ChemBase ID: 40396
• Molecular Formular: C6H7ClN4O
• Molecular Mass: 186.59898
• Monoisotopic Mass: 186.03083854
• SMILES: n1c(NNC(=O)N)cccc1Cl
• Canonical SMILES: NC(=O)NNc1cccc(n1)Cl
• InChI: InChI=1S/C6H7ClN4O/c7-4-2-1-3-5(9-4)10-11-6(8)12/h1-3H,(H,9,10)(H3,8,11,12)
• InChIKey: AZWPRMQNMVYBJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-chloropyridin-2-yl)amino]urea
• IUPAC Traditional name: (6-chloropyridin-2-yl)aminourea
• Synonyms: 2-(6-Chloro-2-pyridinyl)-1-hydrazinecarboxamide

Database IDs

• MDL Number: MFCD00138719
• PubChem SID: 162045159
• PubChem CID: 324447

CALCULATED PROPERTIES

• Acid pKa: 11.2678385
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.9393597
• LogD (pH = 7.4): 0.9393241
• Log P: 0.9393762
• Molar Refractivity: 46.8459 cm^3
• Polarizability: 16.803665 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228 °C; 226-228°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%