5-(3-bromopropyl)-4-methyl-1,3-thiazole

• ChemBase ID: 237681
• Molecular Formular: C7H10BrNS
• Molecular Mass: 220.13
• Monoisotopic Mass: 218.97173233
• SMILES: n1c(c(sc1)CCCBr)C
• Canonical SMILES: Cc1ncsc1CCCBr
• InChI: InChI=1S/C7H10BrNS/c1-6-7(3-2-4-8)10-5-9-6/h5H,2-4H2,1H3
• InChIKey: APCNNTOKNOFMSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-bromopropyl)-4-methyl-1,3-thiazole
• IUPAC Traditional name: 5-(3-bromopropyl)-4-methyl-1,3-thiazole
• Synonyms: 5-(3-bromopropyl)-4-methyl-1,3-thiazole

Database IDs

• MDL Number: MFCD22391941
• PubChem SID: 164293591
• PubChem CID: 71755982

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.400072
• LogD (pH = 7.4): 2.4017935
• Log P: 2.4018154
• Molar Refractivity: 48.0024 cm^3
• Polarizability: 18.107254 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.345

Product Information

• Purity: 95%