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

• ChemBase ID: 271744
• Molecular Formular: C11H13ClN2S
• Molecular Mass: 240.75232
• Monoisotopic Mass: 240.04879711
• SMILES: n1c(scc1c1ccccc1)C(N)C.Cl
• Canonical SMILES: CC(c1scc(n1)c1ccccc1)N.Cl
• InChI: InChI=1S/C11H12N2S.ClH/c1-8(12)11-13-10(7-14-11)9-5-3-2-4-6-9;/h2-8H,12H2,1H3;1H
• InChIKey: UJSZAADERRZQQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenyl-1,3-thiazol-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(4-phenyl-1,3-thiazol-2-yl)ethanamine hydrochloride
• Synonyms: 1-(4-phenyl-1,3-thiazol-2-yl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD12028692
• PubChem SID: 164327654
• PubChem CID: 50988112

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.06225729
• LogD (pH = 7.4): 1.6205285
• Log P: 2.4328134
• Molar Refractivity: 58.3249 cm^3
• Polarizability: 24.29699 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.845

Product Information

• Purity: 95%