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

• ChemBase ID: 19210
• Molecular Formular: C9H17Cl2N3S
• Molecular Mass: 270.22238
• Monoisotopic Mass: 269.05202392
• SMILES: n1c(csc1C)CN1CCNCC1.Cl.Cl
• Canonical SMILES: Cc1scc(n1)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C9H15N3S.2ClH/c1-8-11-9(7-13-8)6-12-4-2-10-3-5-12;;/h7,10H,2-6H2,1H3;2*1H
• InChIKey: PBIBNOPOMJQDNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10007891
• PubChem SID: 160982517
• PubChem CID: 46735539

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8770454
• LogD (pH = 7.4): -1.5628645
• Log P: 0.24204363
• Molar Refractivity: 54.483 cm^3
• Polarizability: 21.391365 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.718

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%