5-(bromomethyl)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole hydrobromide

• ChemBase ID: 234550
• Molecular Formular: C11H13Br2NOS
• Molecular Mass: 367.10002
• Monoisotopic Mass: 364.90845904
• SMILES: C1(=NCC(S1)CBr)c1ccc(cc1)OC.Br
• Canonical SMILES: BrCC1CN=C(S1)c1ccc(cc1)OC.Br
• InChI: InChI=1S/C11H12BrNOS.BrH/c1-14-9-4-2-8(3-5-9)11-13-7-10(6-12)15-11;/h2-5,10H,6-7H2,1H3;1H
• InChIKey: QEPMCTDPZMBELI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole hydrobromide
• IUPAC Traditional name: 5-(bromomethyl)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole hydrobromide
• Synonyms: 5-(bromomethyl)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazole hydrobromide

Database IDs

• MDL Number: MFCD08447202
• PubChem SID: 164290460
• PubChem CID: 20847939

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9005458
• LogD (pH = 7.4): 2.9477491
• Log P: 2.9483855
• Molar Refractivity: 68.0546 cm^3
• Polarizability: 25.956419 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.814

Product Information

• Purity: 95%
• Salt Data: HBr