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

• ChemBase ID: 279625
• Molecular Formular: C13H16N2S
• Molecular Mass: 232.34454
• Monoisotopic Mass: 232.10341952
• SMILES: c1(ncc(s1)Cc1ccc(cc1)CCC)N
• Canonical SMILES: CCCc1ccc(cc1)Cc1cnc(s1)N
• InChI: InChI=1S/C13H16N2S/c1-2-3-10-4-6-11(7-5-10)8-12-9-15-13(14)16-12/h4-7,9H,2-3,8H2,1H3,(H2,14,15)
• InChIKey: YNBBBLRDCWQLLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444651
• PubChem SID: 164335535
• PubChem CID: 16228116

CALCULATED PROPERTIES

• Acid pKa: 17.438583
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9181008
• LogD (pH = 7.4): 4.110877
• Log P: 4.114155
• Molar Refractivity: 69.3586 cm^3
• Polarizability: 26.033255 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.853

Product Information

• Purity: 95%