1-(4-methyl-1,3-thiazol-2-yl)piperazine dihydrochloride

• ChemBase ID: 30757
• Molecular Formular: C8H15Cl2N3S
• Molecular Mass: 256.1958
• Monoisotopic Mass: 255.03637386
• SMILES: c1(nc(cs1)C)N1CCNCC1.Cl.Cl
• Canonical SMILES: Cc1csc(n1)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C8H13N3S.2ClH/c1-7-6-12-8(10-7)11-4-2-9-3-5-11;;/h6,9H,2-5H2,1H3;2*1H
• InChIKey: ZCAJBMYGHJJEGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506504
• PubChem SID: 160994064
• PubChem CID: 46736448

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8932699
• LogD (pH = 7.4): -0.28311846
• Log P: 1.0197743
• Molar Refractivity: 50.5152 cm^3
• Polarizability: 19.166473 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false