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

• ChemBase ID: 254065
• Molecular Formular: C11H11ClN2S
• Molecular Mass: 238.73644
• Monoisotopic Mass: 238.03314704
• SMILES: c1(ncc(s1)Cc1cc(c(cc1)C)Cl)N
• Canonical SMILES: Nc1ncc(s1)Cc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C11H11ClN2S/c1-7-2-3-8(5-10(7)12)4-9-6-14-11(13)15-9/h2-3,5-6H,4H2,1H3,(H2,13,14)
• InChIKey: AVNGJGIMGFLQTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03620383
• PubChem SID: 164309975
• PubChem CID: 2130291

CALCULATED PROPERTIES

• Acid pKa: 17.435413
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6336684
• LogD (pH = 7.4): 3.8257987
• Log P: 3.8290622
• Molar Refractivity: 64.9614 cm^3
• Polarizability: 24.22952 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.05

Product Information

• Purity: 95%