1-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine dihydrochloride

• ChemBase ID: 281346
• Molecular Formular: C7H14Cl2N4S
• Molecular Mass: 257.18386
• Monoisotopic Mass: 256.03162283
• SMILES: n1c(snc1C)N1CCNCC1.Cl.Cl
• Canonical SMILES: Cc1nsc(n1)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C7H12N4S.2ClH/c1-6-9-7(12-10-6)11-4-2-8-3-5-11;;/h8H,2-5H2,1H3;2*1H
• InChIKey: VMRAVKXZQUZZMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine dihydrochloride
• IUPAC Traditional name: 1-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine dihydrochloride
• Synonyms: 1-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine dihydrochloride

Database IDs

• MDL Number: MFCD20441620
• PubChem SID: 180666877
• PubChem CID: 54595414

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9247941
• LogD (pH = 7.4): -0.24052282
• Log P: 1.0021154
• Molar Refractivity: 50.3614 cm^3
• Polarizability: 18.338963 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): 0.31

Product Information

• Purity: 95%