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

• ChemBase ID: 233641
• Molecular Formular: C7H8ClN3O
• Molecular Mass: 185.61092
• Monoisotopic Mass: 185.03558957
• SMILES: N(C(=O)C(Cl)C)c1ncccn1
• Canonical SMILES: CC(C(=O)Nc1ncccn1)Cl
• InChI: InChI=1S/C7H8ClN3O/c1-5(8)6(12)11-7-9-3-2-4-10-7/h2-5H,1H3,(H,9,10,11,12)
• InChIKey: JPOVGSPRYNYRMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(pyrimidin-2-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-(pyrimidin-2-yl)propanamide
• Synonyms: 2-chloro-N-pyrimidin-2-ylpropanamide

Database IDs

• MDL Number: MFCD04626496
• PubChem SID: 164289551
• PubChem CID: 3733164

CALCULATED PROPERTIES

• Acid pKa: 11.83548
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.072332
• LogD (pH = 7.4): 1.0723246
• Log P: 1.0723399
• Molar Refractivity: 46.7784 cm^3
• Polarizability: 17.178707 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 0.367

Product Information

• Purity: 95%