2-(3-bromophenyl)-4-cyclopropyl-1,3-thiazole

• ChemBase ID: 275788
• Molecular Formular: C12H10BrNS
• Molecular Mass: 280.1835
• Monoisotopic Mass: 278.97173233
• SMILES: n1c(scc1C1CC1)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)c1scc(n1)C1CC1
• InChI: InChI=1S/C12H10BrNS/c13-10-3-1-2-9(6-10)12-14-11(7-15-12)8-4-5-8/h1-3,6-8H,4-5H2
• InChIKey: QEPMLBBPBQGMGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-4-cyclopropyl-1,3-thiazole
• IUPAC Traditional name: 2-(3-bromophenyl)-4-cyclopropyl-1,3-thiazole
• Synonyms: 2-(3-bromophenyl)-4-cyclopropyl-1,3-thiazole

Database IDs

• MDL Number: MFCD19381946
• PubChem SID: 164331698
• PubChem CID: 54593860

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3364654
• LogD (pH = 7.4): 4.3367248
• Log P: 4.336728
• Molar Refractivity: 75.9815 cm^3
• Polarizability: 25.82027 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.397

Product Information

• Purity: 95%