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

• ChemBase ID: 65036
• Molecular Formular: C11H12Cl2N2S
• Molecular Mass: 275.19738
• Monoisotopic Mass: 274.00982475
• SMILES: s1cc(nc1c1ccc(cc1)Cl)CCN.Cl
• Canonical SMILES: NCCc1csc(n1)c1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C11H11ClN2S.ClH/c12-9-3-1-8(2-4-9)11-14-10(5-6-13)7-15-11;/h1-4,7H,5-6,13H2;1H
• InChIKey: GTOIEICHKUIVPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1187830-55-2
• MDL Number: MFCD12963845
• PubChem SID: 162030775
• PubChem CID: 56924278

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.28471193
• LogD (pH = 7.4): 0.6398048
• Log P: 2.7051065
• Molar Refractivity: 73.8234 cm^3
• Polarizability: 25.365255 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.595

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%