2-bromo-3-[(1,3-thiazol-2-yl)imino]propanal

• ChemBase ID: 237550
• Molecular Formular: C6H5BrN2OS
• Molecular Mass: 233.0857
• Monoisotopic Mass: 231.93059579
• SMILES: c1(nccs1)/N=C/C(C=O)Br
• Canonical SMILES: O=CC(/C=N/c1nccs1)Br
• InChI: InChI=1S/C6H5BrN2OS/c7-5(4-10)3-9-6-8-1-2-11-6/h1-5H
• InChIKey: AAAXJPLFDZTYTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-[(1,3-thiazol-2-yl)imino]propanal
• IUPAC Traditional name: 2-bromo-3-(1,3-thiazol-2-ylimino)propanal
• Synonyms: 2-bromo-3-(1,3-thiazol-2-ylimino)propanal

Database IDs

• MDL Number: MFCD22375237
• PubChem SID: 164293460
• PubChem CID: 71755953

CALCULATED PROPERTIES

• Acid pKa: 11.535955
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6813773
• LogD (pH = 7.4): 1.6813484
• Log P: 1.6813803
• Molar Refractivity: 47.937 cm^3
• Polarizability: 17.437143 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): -0.087

Product Information

• Purity: 95%