N-(5-bromo-1,3-thiazol-2-yl)cyclopropanecarboxamide

• ChemBase ID: 284418
• Molecular Formular: C7H7BrN2OS
• Molecular Mass: 247.11228
• Monoisotopic Mass: 245.94624585
• SMILES: c1(sc(cn1)Br)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ncc(s1)Br
• InChI: InChI=1S/C7H7BrN2OS/c8-5-3-9-7(12-5)10-6(11)4-1-2-4/h3-4H,1-2H2,(H,9,10,11)
• InChIKey: MXJKAJTZKDDREU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromo-1,3-thiazol-2-yl)cyclopropanecarboxamide
• IUPAC Traditional name: N-(5-bromo-1,3-thiazol-2-yl)cyclopropanecarboxamide
• Synonyms: N-(5-bromo-1,3-thiazol-2-yl)cyclopropanecarboxamide

Database IDs

• MDL Number: MFCD12148363
• PubChem SID: 180669949
• PubChem CID: 54595974

CALCULATED PROPERTIES

• Acid pKa: 10.6954365
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.268541
• LogD (pH = 7.4): 2.2683349
• Log P: 2.2685437
• Molar Refractivity: 49.7846 cm^3
• Polarizability: 19.065527 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.88

Product Information

• Purity: 95%