2-[methyl(1-methylpiperidin-4-yl)amino]acetic acid

• ChemBase ID: 30480
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: N(C1CCN(CC1)C)(CC(=O)O)C
• Canonical SMILES: CN(C1CCN(CC1)C)CC(=O)O
• InChI: InChI=1S/C9H18N2O2/c1-10-5-3-8(4-6-10)11(2)7-9(12)13/h8H,3-7H2,1-2H3,(H,12,13)
• InChIKey: JOQKJDWQPSADLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(1-methylpiperidin-4-yl)amino]acetic acid
• IUPAC Traditional name: [methyl(1-methylpiperidin-4-yl)amino]acetic acid
• Synonyms: [Methyl-(1-methyl-piperidin-4-yl)-amino]-acetic acid

Database IDs

• MDL Number: MFCD07643167
• PubChem SID: 160993787
• PubChem CID: 6483861

CALCULATED PROPERTIES

• Acid pKa: 2.0074537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.8073454
• LogD (pH = 7.4): -3.2777421
• Log P: -3.0534778
• Molar Refractivity: 51.5238 cm^3
• Polarizability: 20.150518 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false