1-(5-methyl-1,3-thiazol-2-yl)piperazine dihydrochloride

• ChemBase ID: 276071
• Molecular Formular: C8H15Cl2N3S
• Molecular Mass: 256.1958
• Monoisotopic Mass: 255.03637386
• SMILES: c1(ncc(s1)C)N1CCNCC1.Cl.Cl
• Canonical SMILES: Cc1cnc(s1)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C8H13N3S.2ClH/c1-7-6-10-8(12-7)11-4-2-9-3-5-11;;/h6,9H,2-5H2,1H3;2*1H
• InChIKey: NBBZVZDICSOQHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-1,3-thiazol-2-yl)piperazine dihydrochloride
• IUPAC Traditional name: 1-(5-methyl-1,3-thiazol-2-yl)piperazine dihydrochloride
• Synonyms: 1-(5-methyl-1,3-thiazol-2-yl)piperazine dihydrochloride

Database IDs

• MDL Number: MFCD19382031
• PubChem SID: 164331981
• PubChem CID: 54593998

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3912357
• LogD (pH = 7.4): 0.2138096
• Log P: 1.5342649
• Molar Refractivity: 50.98 cm^3
• Polarizability: 19.170279 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 1.019

Product Information

• Purity: 95%