3-(2-chloroethyl)-1-[2-(pyridin-2-yl)ethyl]urea

• ChemBase ID: 43717
• Molecular Formular: C10H14ClN3O
• Molecular Mass: 227.69066
• Monoisotopic Mass: 227.08253976
• SMILES: C(=O)(NCCc1ncccc1)NCCCl
• Canonical SMILES: ClCCNC(=O)NCCc1ccccn1
• InChI: InChI=1S/C10H14ClN3O/c11-5-8-14-10(15)13-7-4-9-3-1-2-6-12-9/h1-3,6H,4-5,7-8H2,(H2,13,14,15)
• InChIKey: SMKIWKDSJWTNOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroethyl)-1-[2-(pyridin-2-yl)ethyl]urea
• IUPAC Traditional name: 3-(2-chloroethyl)-1-[2-(pyridin-2-yl)ethyl]urea
• Synonyms: N-(2-Chloroethyl)-N'-[2-(2-pyridinyl)ethyl]urea; N-(2-Chloroethyl)-N'-(2-pyridin-2-ylethyl)urea

Database IDs

• CAS Number: 42471-42-1
• MDL Number: MFCD08689733
• PubChem SID: 162048480
• PubChem CID: 13149880

CALCULATED PROPERTIES

• Acid pKa: 13.746239
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5292982
• LogD (pH = 7.4): 0.5727085
• Log P: 0.57329345
• Molar Refractivity: 58.9122 cm^3
• Polarizability: 22.833754 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114 °C; 112-114°C

Safety Information

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

Product Information

• Purity: >95%