3-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid dihydrochloride

• ChemBase ID: 121129
• Molecular Formular: C12H23Cl2N3O2S
• Molecular Mass: 344.30092
• Monoisotopic Mass: 343.08880335
• SMILES: C1(=NCC(S1)(C)C)N1CCN(CCC(=O)O)CC1.Cl.Cl
• Canonical SMILES: OC(=O)CCN1CCN(CC1)C1=NCC(S1)(C)C.Cl.Cl
• InChI: InChI=1S/C12H21N3O2S.2ClH/c1-12(2)9-13-11(18-12)15-7-5-14(6-8-15)4-3-10(16)17;;/h3-9H2,1-2H3,(H,16,17);2*1H
• InChIKey: GRUWRVQJJWYJBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid dihydrochloride
• IUPAC Traditional name: 3-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid dihydrochloride
• Synonyms: 3-(4-(5,5-dimethyl-4,5-dihydrothiazol-2-yl)piperazin-1-yl)propanoic acid dihydrochloride

Database IDs

• PubChem SID: 162215482
• PubChem CID: 71308058

CALCULATED PROPERTIES

• Acid pKa: 3.1687555
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3340878
• LogD (pH = 7.4): -1.8167661
• Log P: -1.7564468
• Molar Refractivity: 73.6001 cm^3
• Polarizability: 28.38908 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl