(2S)-2,3-dimethyl-2-(piperazin-1-yl)butanoic acid dihydrochloride

• ChemBase ID: 34541
• Molecular Formular: C10H22Cl2N2O2
• Molecular Mass: 273.19988
• Monoisotopic Mass: 272.10583331
• SMILES: N1(CCNCC1)[C@](C(=O)O)(C(C)C)C.Cl.Cl
• Canonical SMILES: CC([C@@](C(=O)O)(N1CCNCC1)C)C.Cl.Cl
• InChI: InChI=1S/C10H20N2O2.2ClH/c1-8(2)10(3,9(13)14)12-6-4-11-5-7-12;;/h8,11H,4-7H2,1-3H3,(H,13,14);2*1H/t10-;;/m0../s1
• InChIKey: YLSZJDUVQXGCSY-XRIOVQLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,3-dimethyl-2-(piperazin-1-yl)butanoic acid dihydrochloride
• IUPAC Traditional name: (2S)-2,3-dimethyl-2-(piperazin-1-yl)butanoic acid dihydrochloride
• Synonyms: (2S)-2,3-Dimethyl-2-piperazin-1-ylbutanoic acid dihydrochloride

Database IDs

• MDL Number: MFCD09837351
• PubChem SID: 160997848
• PubChem CID: 45375713

CALCULATED PROPERTIES

• Acid pKa: 1.9938415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9793947
• LogD (pH = 7.4): -1.6990625
• Log P: -1.6960251
• Molar Refractivity: 55.0309 cm^3
• Polarizability: 21.98793 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false