2-(1,4-dimethylpiperazin-2-yl)acetic acid

• ChemBase ID: 306805
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: N1(C(CC(=O)O)CN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1CC(=O)O)C
• InChI: InChI=1S/C8H16N2O2/c1-9-3-4-10(2)7(6-9)5-8(11)12/h7H,3-6H2,1-2H3,(H,11,12)
• InChIKey: KOKQHWWFKGJYCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,4-dimethylpiperazin-2-yl)acetic acid
• IUPAC Traditional name: (1,4-dimethylpiperazin-2-yl)acetic acid
• Synonyms: (1,4-dimethylpiperazin-2-yl)acetic acid

Database IDs

• CAS Number: 462068-51-5
• MDL Number: MFCD02737860

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.928033
• LogD (pH = 7.4): -2.9211838
• Log P: -2.916388
• Molar Refractivity: 46.4924 cm^3
• Polarizability: 18.314745 Å^3
• Polar Surface Area: 43.78 Å^2