4-chloro-N-(pyrimidin-2-yl)butanamide

• ChemBase ID: 41344
• Molecular Formular: C8H10ClN3O
• Molecular Mass: 199.6375
• Monoisotopic Mass: 199.05123964
• SMILES: N(c1ncccn1)C(=O)CCCCl
• Canonical SMILES: ClCCCC(=O)Nc1ncccn1
• InChI: InChI=1S/C8H10ClN3O/c9-4-1-3-7(13)12-8-10-5-2-6-11-8/h2,5-6H,1,3-4H2,(H,10,11,12,13)
• InChIKey: TZAPCCZHAICKIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(pyrimidin-2-yl)butanamide
• IUPAC Traditional name: 4-chloro-N-(pyrimidin-2-yl)butanamide
• Synonyms: 4-Chloro-N-(2-pyrimidinyl)butanamide

Database IDs

• CAS Number: 27179-31-3
• MDL Number: MFCD00664561
• PubChem SID: 162046107
• PubChem CID: 2763909

CALCULATED PROPERTIES

• Acid pKa: 12.01161
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0292412
• LogD (pH = 7.4): 1.0292394
• Log P: 1.0292495
• Molar Refractivity: 51.7389 cm^3
• Polarizability: 18.997828 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 103 °C; 100-103°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%