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

• ChemBase ID: 229738
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: n1c(scc1COc1c(C)cccc1)N
• Canonical SMILES: Nc1scc(n1)COc1ccccc1C
• InChI: InChI=1S/C11H12N2OS/c1-8-4-2-3-5-10(8)14-6-9-7-15-11(12)13-9/h2-5,7H,6H2,1H3,(H2,12,13)
• InChIKey: MSHDHYZYZVVVPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylphenoxymethyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2-methylphenoxymethyl)-1,3-thiazol-2-amine
• Synonyms: 4-[(2-methylphenoxy)methyl]-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD06660613
• PubChem SID: 164285648
• PubChem CID: 4985772

CALCULATED PROPERTIES

• Acid pKa: 16.621346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6319203
• LogD (pH = 7.4): 2.6488376
• Log P: 2.6490579
• Molar Refractivity: 61.0349 cm^3
• Polarizability: 23.1127 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 2.364

Product Information

• Purity: 95%