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

• ChemBase ID: 24009
• Molecular Formular: C8H17ClN2O2
• Molecular Mass: 208.68578
• Monoisotopic Mass: 208.09785547
• SMILES: N1(CCC(NCC(=O)O)CC1)C.Cl
• Canonical SMILES: CN1CCC(CC1)NCC(=O)O.Cl
• InChI: InChI=1S/C8H16N2O2.ClH/c1-10-4-2-7(3-5-10)9-6-8(11)12;/h7,9H,2-6H2,1H3,(H,11,12);1H
• InChIKey: FZYSVIGWKONYDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997593
• PubChem SID: 160987316
• PubChem CID: 46735928

CALCULATED PROPERTIES

• Acid pKa: 2.2460425
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.968691
• LogD (pH = 7.4): -3.423327
• Log P: -3.1856163
• Molar Refractivity: 46.2291 cm^3
• Polarizability: 18.314745 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