5-[(4-butylphenyl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 280034
• Molecular Formular: C14H18N2S
• Molecular Mass: 246.37112
• Monoisotopic Mass: 246.11906959
• SMILES: c1(ncc(s1)Cc1ccc(cc1)CCCC)N
• Canonical SMILES: CCCCc1ccc(cc1)Cc1cnc(s1)N
• InChI: InChI=1S/C14H18N2S/c1-2-3-4-11-5-7-12(8-6-11)9-13-10-16-14(15)17-13/h5-8,10H,2-4,9H2,1H3,(H2,15,16)
• InChIKey: NJJKJVUBGHYPST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-butylphenyl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[(4-butylphenyl)methyl]-1,3-thiazol-2-amine
• Synonyms: 5-(4-butylbenzyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD08445226
• PubChem SID: 180665565
• PubChem CID: 16228634

CALCULATED PROPERTIES

• Acid pKa: 17.438574
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.362671
• LogD (pH = 7.4): 4.5554457
• Log P: 4.5587234
• Molar Refractivity: 73.9596 cm^3
• Polarizability: 27.876545 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.382

Product Information

• Purity: 95%