2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethan-1-amine hydrochloride

• ChemBase ID: 31208
• Molecular Formular: C11H12Cl2N2S
• Molecular Mass: 275.19738
• Monoisotopic Mass: 274.00982475
• SMILES: n1c(csc1CCN)c1ccc(cc1)Cl.Cl
• Canonical SMILES: NCCc1scc(n1)c1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C11H11ClN2S.ClH/c12-9-3-1-8(2-4-9)10-7-15-11(14-10)5-6-13;/h1-4,7H,5-6,13H2;1H
• InChIKey: CPDKFTIIWMMSDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethanamine hydrochloride
• Synonyms: 2-[4-(4-Chloro-phenyl)-thiazol-2-yl]-ethylamine hydrochloride; 2-(4-(4-chlorophenyl)thiazol-2-yl)ethanamine hydrochloride

Database IDs

• MDL Number: MFCD11506555
• PubChem SID: 160994515
• PubChem CID: 46736488

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.27240008
• LogD (pH = 7.4): 0.7425629
• Log P: 2.7051065
• Molar Refractivity: 63.3352 cm^3
• Polarizability: 26.0379 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl