N-benzyl-4,5-dihydro-1,3-thiazol-2-amine

• ChemBase ID: 229981
• Molecular Formular: C10H12N2S
• Molecular Mass: 192.28068
• Monoisotopic Mass: 192.07211939
• SMILES: C1(=NCCS1)NCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CNC1=NCCS1
• InChI: InChI=1S/C10H12N2S/c1-2-4-9(5-3-1)8-12-10-11-6-7-13-10/h1-5H,6-8H2,(H,11,12)
• InChIKey: GANOLKRMSPPWQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13578-57-9
• MDL Number: MFCD01411547
• PubChem SID: 164285891
• PubChem CID: 2339337

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.11101171
• LogD (pH = 7.4): 1.0796543
• Log P: 2.2080088
• Molar Refractivity: 57.0825 cm^3
• Polarizability: 21.9183 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.072

Product Information

• Purity: 95%