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

• ChemBase ID: 17732
• Molecular Formular: C10H10N2OS
• Molecular Mass: 206.2642
• Monoisotopic Mass: 206.05138395
• SMILES: c1(c2nc(sc2)N)cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)c1csc(n1)N
• InChI: InChI=1S/C10H10N2OS/c1-13-8-4-2-3-7(5-8)9-6-14-10(11)12-9/h2-6H,1H3,(H2,11,12)
• InChIKey: NUMMWUVARLSQFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 83558-37-6
• MDL Number: MFCD02663861
• PubChem SID: 160981039
• PubChem CID: 734629

CALCULATED PROPERTIES

• Acid pKa: 16.695871
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3475442
• LogD (pH = 7.4): 2.362572
• Log P: 2.362767
• Molar Refractivity: 56.6675 cm^3
• Polarizability: 22.695328 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.081

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%