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

• ChemBase ID: 281334
• Molecular Formular: C8H17Cl2N3S
• Molecular Mass: 258.21168
• Monoisotopic Mass: 257.05202392
• SMILES: C1(=NCC(S1)C)N1CCNCC1.Cl.Cl
• Canonical SMILES: CC1CN=C(S1)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C8H15N3S.2ClH/c1-7-6-10-8(12-7)11-4-2-9-3-5-11;;/h7,9H,2-6H2,1H3;2*1H
• InChIKey: VUBLIAMSBNDCHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441617
• PubChem SID: 180666865
• PubChem CID: 54595408

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.146212
• LogD (pH = 7.4): -0.8597916
• Log P: 0.6003341
• Molar Refractivity: 52.911 cm^3
• Polarizability: 20.484175 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 1.125

Product Information

• Purity: 95%