4-benzyl-1,3-thiazol-2-amine

• ChemBase ID: 114703
• Molecular Formular: C10H10N2S
• Molecular Mass: 190.2648
• Monoisotopic Mass: 190.05646933
• SMILES: n1c(scc1Cc1ccccc1)N
• Canonical SMILES: Nc1scc(n1)Cc1ccccc1
• InChI: InChI=1S/C10H10N2S/c11-10-12-9(7-13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,11,12)
• InChIKey: FDUDPXVHCZKIOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-benzyl-1,3-thiazol-2-amine
• Synonyms: 4-Benzyl-thiazol-2-ylamine; 4-benzyl-1,3-thiazol-2-amine

Database IDs

• CAS Number: 7496-56-2
• MDL Number: MFCD07803523
• PubChem SID: 162099665
• PubChem CID: 346931

CALCULATED PROPERTIES

• Acid pKa: 16.899115
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3838575
• LogD (pH = 7.4): 2.452124
• Log P: 2.4530725
• Molar Refractivity: 54.7535 cm^3
• Polarizability: 20.581257 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Partition Coefficient: 2.176
• Hydrophobicity(logP): 2.296

Product Information

• Purity: 95%; 95+%