1-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl}-1,1-dimethylhydrazinium chloride

• ChemBase ID: 80949
• Molecular Formular: C12H15Cl2N3S
• Molecular Mass: 304.2386
• Monoisotopic Mass: 303.03637386
• SMILES: n1c(c2ccc(cc2)Cl)scc1C[N+](N)(C)C.[Cl-]
• Canonical SMILES: Clc1ccc(cc1)c1scc(n1)C[N+](N)(C)C.[Cl-]
• InChI: InChI=1S/C12H15ClN3S.ClH/c1-16(2,14)7-11-8-17-12(15-11)9-3-5-10(13)6-4-9;/h3-6,8H,7,14H2,1-2H3;1H/q+1;/p-1
• InChIKey: PSMDPOIVAIJXHA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl}-1,1-dimethylhydrazinium chloride
• IUPAC Traditional name: 1-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl}-1,1-dimethylhydrazinium chloride
• Synonyms: 1-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl}-1,1-dimethylhydrazinium chloride

Database IDs

• MDL Number: MFCD00204853
• PubChem SID: 162068068
• PubChem CID: 2776784

CALCULATED PROPERTIES

• Acid pKa: 14.769805
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.41416955
• LogD (pH = 7.4): -0.4141471
• Log P: -0.4141469
• Molar Refractivity: 85.0794 cm^3
• Polarizability: 28.652645 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true