4-methyl-2-(pyrrolidin-2-yl)-1,3-thiazole dihydrochloride

• ChemBase ID: 38265
• Molecular Formular: C8H14Cl2N2S
• Molecular Mass: 241.18116
• Monoisotopic Mass: 240.02547482
• SMILES: n1c(scc1C)C1NCCC1.Cl.Cl
• Canonical SMILES: Cc1csc(n1)C1CCCN1.Cl.Cl
• InChI: InChI=1S/C8H12N2S.2ClH/c1-6-5-11-8(10-6)7-3-2-4-9-7;;/h5,7,9H,2-4H2,1H3;2*1H
• InChIKey: TWKUEOAYARXXKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(pyrrolidin-2-yl)-1,3-thiazole dihydrochloride
• IUPAC Traditional name: 4-methyl-2-(pyrrolidin-2-yl)-1,3-thiazole dihydrochloride
• Synonyms: 4-Methyl-2-pyrrolidin-2-yl-thiazole dihydrochloride

Database IDs

• MDL Number: MFCD12028533
• PubChem SID: 161001572
• PubChem CID: 46737145

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0225124
• LogD (pH = 7.4): -0.54663694
• Log P: 1.0126778
• Molar Refractivity: 45.7192 cm^3
• Polarizability: 18.024302 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false