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

• ChemBase ID: 244146
• Molecular Formular: C8H15Cl2N3S
• Molecular Mass: 256.1958
• Monoisotopic Mass: 255.03637386
• SMILES: c1(N2C(CNCC2)C)nccs1.Cl.Cl
• Canonical SMILES: CC1CNCCN1c1nccs1.Cl.Cl
• InChI: InChI=1S/C8H13N3S.2ClH/c1-7-6-9-2-4-11(7)8-10-3-5-12-8;;/h3,5,7,9H,2,4,6H2,1H3;2*1H
• InChIKey: KHSGBSOPXFOUGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22628456
• PubChem SID: 164300056
• PubChem CID: 71757425

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6732507
• LogD (pH = 7.4): -0.122213565
• Log P: 1.3049791
• Molar Refractivity: 50.3425 cm^3
• Polarizability: 19.248589 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.039

Product Information

• Purity: 95%