1-(2-cyclopropyl-1,3-thiazol-5-yl)ethan-1-one hydrobromide

• ChemBase ID: 245602
• Molecular Formular: C8H10BrNOS
• Molecular Mass: 248.1401
• Monoisotopic Mass: 246.96664695
• SMILES: c1(sc(cn1)C(=O)C)C1CC1.Br
• Canonical SMILES: CC(=O)c1cnc(s1)C1CC1.Br
• InChI: InChI=1S/C8H9NOS.BrH/c1-5(10)7-4-9-8(11-7)6-2-3-6;/h4,6H,2-3H2,1H3;1H
• InChIKey: NZBXQWWIUIVBPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-cyclopropyl-1,3-thiazol-5-yl)ethan-1-one hydrobromide
• IUPAC Traditional name: 1-(2-cyclopropyl-1,3-thiazol-5-yl)ethanone hydrobromide
• Synonyms: 1-(2-cyclopropyl-1,3-thiazol-5-yl)ethan-1-one hydrobromide

Database IDs

• MDL Number: MFCD23144101
• PubChem SID: 164301512
• PubChem CID: 71757750

CALCULATED PROPERTIES

• Acid pKa: 14.5281515
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2248973
• LogD (pH = 7.4): 1.2249854
• Log P: 1.2249864
• Molar Refractivity: 43.2932 cm^3
• Polarizability: 16.602661 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.252

Product Information

• Purity: 95%