N-[2-(4-methoxyphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine

• ChemBase ID: 231620
• Molecular Formular: C12H16N2OS
• Molecular Mass: 236.33324
• Monoisotopic Mass: 236.09833414
• SMILES: C1(=NCCS1)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC1=NCCS1
• InChI: InChI=1S/C12H16N2OS/c1-15-11-4-2-10(3-5-11)6-7-13-12-14-8-9-16-12/h2-5H,6-9H2,1H3,(H,13,14)
• InChIKey: WOBMKEGHBJRELE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
• Synonyms: (4,5-Dihydro-thiazol-2-yl)-[2-(4-methoxy-phenyl)-ethyl]-amine

Database IDs

• CAS Number: 143543-81-1
• MDL Number: MFCD03270529
• PubChem SID: 164287530
• PubChem CID: 2423956

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.04749747
• LogD (pH = 7.4): 0.7274058
• Log P: 2.3389986
• Molar Refractivity: 68.3007 cm^3
• Polarizability: 26.19429 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.069

Product Information

• Purity: 95%