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

• ChemBase ID: 13513
• Molecular Formular: C10H10N2OS
• Molecular Mass: 206.2642
• Monoisotopic Mass: 206.05138395
• SMILES: n1c(scc1c1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C10H10N2OS/c1-13-8-4-2-7(3-5-8)9-6-14-10(11)12-9/h2-6H,1H3,(H2,11,12)
• InChIKey: YPVVEXKDPBRGIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-methoxyphenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(4-Methoxyphenyl)-1,3-thiazol-2-amine; 2-Amino-4-(4-methoxyphenyl)-1,3-thiazole; 4-(4-Methoxyphenyl)-1,3-thiazol-2-amine; 4-(4-Methoxy-phenyl)-thiazol-2-ylamine

Database IDs

• CAS Number: 2104-04-3; 2104/4/3
• MDL Number: MFCD00170663
• PubChem SID: 160976820
• PubChem CID: 159644

CALCULATED PROPERTIES

• Acid pKa: 16.709494
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3471076
• LogD (pH = 7.4): 2.3625662
• Log P: 2.362767
• Molar Refractivity: 56.6675 cm^3
• Polarizability: 22.691376 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 209 °C
• Partition Coefficient: 2.044

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%; 98%