2-(3-methylpiperazin-1-yl)acetic acid

• ChemBase ID: 802684
• Molecular Formular: C7H14N2O2
• Molecular Mass: 158.19826
• Monoisotopic Mass: 158.1055277
• SMILES: C(C(=O)O)N1CC(NCC1)C
• Canonical SMILES: CC1NCCN(C1)CC(=O)O
• InChI: InChI=1S/C7H14N2O2/c1-6-4-9(3-2-8-6)5-7(10)11/h6,8H,2-5H2,1H3,(H,10,11)
• InChIKey: LSWPDKIGYXNNPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylpiperazin-1-yl)acetic acid
• IUPAC Traditional name: (3-methylpiperazin-1-yl)acetic acid
• Synonyms: (3-METHYL-PIPERAZIN-1-YL)-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 1.8541234
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3649037
• LogD (pH = 7.4): -3.0954142
• Log P: -3.095808
• Molar Refractivity: 41.2469 cm^3
• Polarizability: 16.48107 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%