5-{[3-(propan-2-yl)phenyl]methyl}-1,3-thiazol-2-amine

• ChemBase ID: 279623
• Molecular Formular: C13H16N2S
• Molecular Mass: 232.34454
• Monoisotopic Mass: 232.10341952
• SMILES: c1(ncc(s1)Cc1cc(C(C)C)ccc1)N
• Canonical SMILES: Nc1ncc(s1)Cc1cccc(c1)C(C)C
• InChI: InChI=1S/C13H16N2S/c1-9(2)11-5-3-4-10(6-11)7-12-8-15-13(14)16-12/h3-6,8-9H,7H2,1-2H3,(H2,14,15)
• InChIKey: BUBNUUYOROKIQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(propan-2-yl)phenyl]methyl}-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[(3-isopropylphenyl)methyl]-1,3-thiazol-2-amine
• Synonyms: 5-(3-isopropylbenzyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD08444650
• PubChem SID: 164335533
• PubChem CID: 16228115

CALCULATED PROPERTIES

• Acid pKa: 17.435785
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7611213
• LogD (pH = 7.4): 3.95334
• Log P: 3.9566052
• Molar Refractivity: 69.3062 cm^3
• Polarizability: 26.032862 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.723

Product Information

• Purity: 95%