5-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 253397
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: c1(ncc(s1)Cc1cc(OC)ccc1)N
• Canonical SMILES: COc1cccc(c1)Cc1cnc(s1)N
• InChI: InChI=1S/C11H12N2OS/c1-14-9-4-2-3-8(5-9)6-10-7-13-11(12)15-10/h2-5,7H,6H2,1H3,(H2,12,13)
• InChIKey: SJCCSOXYGUGKMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-amine
• Synonyms: 5-(3-methoxybenzyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD06496549
• PubChem SID: 164309307
• PubChem CID: 4739223

CALCULATED PROPERTIES

• Acid pKa: 17.430664
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3595054
• LogD (pH = 7.4): 2.5506828
• Log P: 2.5539248
• Molar Refractivity: 61.5786 cm^3
• Polarizability: 23.110577 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.76

Product Information

• Purity: 95%