3-(2-chloroethyl)-1-(pyridin-4-yl)urea

• ChemBase ID: 43209
• Molecular Formular: C8H10ClN3O
• Molecular Mass: 199.6375
• Monoisotopic Mass: 199.05123964
• SMILES: C(=O)(Nc1ccncc1)NCCCl
• Canonical SMILES: ClCCNC(=O)Nc1ccncc1
• InChI: InChI=1S/C8H10ClN3O/c9-3-6-11-8(13)12-7-1-4-10-5-2-7/h1-2,4-5H,3,6H2,(H2,10,11,12,13)
• InChIKey: AMFLVHLPLULRRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroethyl)-1-(pyridin-4-yl)urea
• IUPAC Traditional name: 3-(2-chloroethyl)-1-(pyridin-4-yl)urea
• Synonyms: N-(2-Chloroethyl)-N'-pyridin-4-ylurea; N-(2-Chloroethyl)-N'-(4-pyridinyl)urea

Database IDs

• CAS Number: 62491-96-7
• MDL Number: MFCD01676543
• PubChem SID: 162047972
• PubChem CID: 98728

CALCULATED PROPERTIES

• Acid pKa: 12.956777
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.28104794
• LogD (pH = 7.4): 0.5427965
• Log P: 0.54790413
• Molar Refractivity: 51.6808 cm^3
• Polarizability: 19.164576 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 106 °C; 102-106°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%