2-chloro-N-(pyrimidin-2-yl)acetamide

• ChemBase ID: 16116
• Molecular Formular: C6H6ClN3O
• Molecular Mass: 171.58434
• Monoisotopic Mass: 171.01993951
• SMILES: N(c1ncccn1)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ncccn1
• InChI: InChI=1S/C6H6ClN3O/c7-4-5(11)10-6-8-2-1-3-9-6/h1-3H,4H2,(H,8,9,10,11)
• InChIKey: JHKOSWFVNOWHEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(pyrimidin-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(pyrimidin-2-yl)acetamide
• Synonyms: 2-Amino-N-(chloroacetyl)pyrimidine; 2-Chloro-N-(pyrimidin-2-yl)acetamide; 2-Chloro-N-(2-pyrimidinyl)acetamide

Database IDs

• CAS Number: 52687-97-5
• MDL Number: MFCD00096060
• PubChem SID: 160979423
• PubChem CID: 679171

CALCULATED PROPERTIES

• Acid pKa: 11.86373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5035677
• LogD (pH = 7.4): 0.5035614
• Log P: 0.5035757
• Molar Refractivity: 42.2845 cm^3
• Polarizability: 15.359615 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 153 °C; 150-153°C

Safety Information

• Storage Condition: Store under N2 at -18°C
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%