4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-amine

• ChemBase ID: 249362
• Molecular Formular: C10H9ClN2OS
• Molecular Mass: 240.70926
• Monoisotopic Mass: 240.0124116
• SMILES: n1c(csc1N)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)c1csc(n1)N
• InChI: InChI=1S/C10H9ClN2OS/c1-14-9-3-2-6(4-7(9)11)8-5-15-10(12)13-8/h2-5H,1H3,(H2,12,13)
• InChIKey: ZFQOKZYZFZSZKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-amine

Database IDs

• CAS Number: 97713-62-7
• MDL Number: MFCD00448282
• PubChem SID: 164305272
• PubChem CID: 843836

CALCULATED PROPERTIES

• Acid pKa: 16.704845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9513152
• LogD (pH = 7.4): 2.966613
• Log P: 2.9668117
• Molar Refractivity: 61.4723 cm^3
• Polarizability: 24.58643 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.908

Product Information

• Purity: 95%