2-(4-phenyl-1,3-thiazol-2-yl)ethan-1-amine

• ChemBase ID: 118712
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: n1c(csc1CCN)c1ccccc1
• Canonical SMILES: NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C11H12N2S/c12-7-6-11-13-10(8-14-11)9-4-2-1-3-5-9/h1-5,8H,6-7,12H2
• InChIKey: PBZAFLUKYPTHFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenyl-1,3-thiazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-phenyl-1,3-thiazol-2-yl)ethanamine
• Synonyms: [2-(4-phenyl-1,3-thiazol-2-yl)ethyl]amine hydrocloride; 2-(4-phenyl-1,3-thiazol-2-yl)ethanamine; 2-(4-phenylthiazol-2-yl)ethanamine

Database IDs

• CAS Number: 61887-92-1
• MDL Number: MFCD05221149; MFCD06241291
• PubChem SID: 162102959
• PubChem CID: 1497794

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8764443
• LogD (pH = 7.4): 0.13852178
• Log P: 2.1010618
• Molar Refractivity: 58.5304 cm^3
• Polarizability: 24.210855 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.476

Product Information

• Purity: 95+%; 98%
• Salt Data: HCl