2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetic acid hydrochloride

• ChemBase ID: 124504
• Molecular Formular: C8H15ClN2O3
• Molecular Mass: 222.6693
• Monoisotopic Mass: 222.07712003
• SMILES: N1(C(C(=O)NCC1)(C)C)CC(=O)O.Cl
• Canonical SMILES: OC(=O)CN1CCNC(=O)C1(C)C.Cl
• InChI: InChI=1S/C8H14N2O3.ClH/c1-8(2)7(13)9-3-4-10(8)5-6(11)12;/h3-5H2,1-2H3,(H,9,13)(H,11,12);1H
• InChIKey: ASAFONVRXQQNOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetic acid hydrochloride
• IUPAC Traditional name: (2,2-dimethyl-3-oxopiperazin-1-yl)acetic acid hydrochloride
• Synonyms: 2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetic acid hydrochloride

Database IDs

• PubChem SID: 162218857
• PubChem CID: 51052004

CALCULATED PROPERTIES

• Acid pKa: 3.117631
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5415268
• LogD (pH = 7.4): -3.5777037
• Log P: -2.4914079
• Molar Refractivity: 46.1144 cm^3
• Polarizability: 18.0676 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl