4-(4-bromophenyl)-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-amine

• ChemBase ID: 232316
• Molecular Formular: C14H15BrN2OS
• Molecular Mass: 339.2507
• Monoisotopic Mass: 338.00884611
• SMILES: n1c(scc1c1ccc(cc1)Br)NCC1OCCC1
• Canonical SMILES: Brc1ccc(cc1)c1csc(n1)NCC1CCCO1
• InChI: InChI=1S/C14H15BrN2OS/c15-11-5-3-10(4-6-11)13-9-19-14(17-13)16-8-12-2-1-7-18-12/h3-6,9,12H,1-2,7-8H2,(H,16,17)
• InChIKey: SAGJEYRZFHOCRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-bromophenyl)-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-amine
• Synonyms: [4-(4-Bromo-phenyl)-thiazol-2-yl]-(tetrahydro-furan-2-ylmethyl)-amine

Database IDs

• MDL Number: MFCD04608653
• PubChem SID: 164288226
• PubChem CID: 3779752

CALCULATED PROPERTIES

• Acid pKa: 14.747577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0083175
• LogD (pH = 7.4): 4.0094695
• Log P: 4.0094843
• Molar Refractivity: 81.5752 cm^3
• Polarizability: 32.081512 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.464

Product Information

• Purity: 95%