4-[4-(benzyloxy)phenyl]-1,3-thiazol-2-amine

• ChemBase ID: 267142
• Molecular Formular: C16H14N2OS
• Molecular Mass: 282.36016
• Monoisotopic Mass: 282.08268408
• SMILES: n1c(scc1c1ccc(OCc2ccccc2)cc1)N
• Canonical SMILES: Nc1scc(n1)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C16H14N2OS/c17-16-18-15(11-20-16)13-6-8-14(9-7-13)19-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,17,18)
• InChIKey: WIHRKMVWGOESGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(benzyloxy)phenyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[4-(benzyloxy)phenyl]-1,3-thiazol-2-amine
• Synonyms: 4-[4-(benzyloxy)phenyl]-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD02663965
• PubChem SID: 164323052
• PubChem CID: 3342412

CALCULATED PROPERTIES

• Acid pKa: 16.709297
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0715866
• LogD (pH = 7.4): 4.0870395
• Log P: 4.08724
• Molar Refractivity: 81.2801 cm^3
• Polarizability: 32.30373 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 4.116

Product Information

• Purity: 95%