2-bromo-4-(4-methoxyphenyl)-1,3-thiazole

• ChemBase ID: 118004
• Molecular Formular: C10H8BrNOS
• Molecular Mass: 270.14562
• Monoisotopic Mass: 268.95099688
• SMILES: n1c(csc1Br)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1csc(n1)Br
• InChI: InChI=1S/C10H8BrNOS/c1-13-8-4-2-7(3-5-8)9-6-14-10(11)12-9/h2-6H,1H3
• InChIKey: FBYVCEPGVMXUCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(4-methoxyphenyl)-1,3-thiazole
• IUPAC Traditional name: 2-bromo-4-(4-methoxyphenyl)-1,3-thiazole
• Synonyms: 2-bromo-4-(4-methoxyphenyl)-1,3-thiazole; 2-BROMO-4-(4-METHOXYPHENYL)THIAZOLE

Database IDs

• CAS Number: 99073-84-4
• MDL Number: MFCD07375246
• PubChem SID: 162089740
• PubChem CID: 38996208

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5715094
• LogD (pH = 7.4): 3.57151
• Log P: 3.57151
• Molar Refractivity: 60.1186 cm^3
• Polarizability: 24.410618 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.514

Product Information

• Purity: 95+%; 98%