N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine

• ChemBase ID: 229826
• Molecular Formular: C11H14N2S
• Molecular Mass: 206.30726
• Monoisotopic Mass: 206.08776946
• SMILES: C1(=NCCS1)NCCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCNC1=NCCS1
• InChI: InChI=1S/C11H14N2S/c1-2-4-10(5-3-1)6-7-12-11-13-8-9-14-11/h1-5H,6-9H2,(H,12,13)
• InChIKey: WMGJVTLPBGGVBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
• Synonyms: (4,5-Dihydro-thiazol-2-yl)-phenethyl-amine

Database IDs

• CAS Number: 91215-17-7
• MDL Number: MFCD03077110
• PubChem SID: 164285736
• PubChem CID: 2404807

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.11017376
• LogD (pH = 7.4): 0.88507664
• Log P: 2.49667
• Molar Refractivity: 61.8375 cm^3
• Polarizability: 23.687183 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.15

Product Information

• Purity: 95%