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

• ChemBase ID: 15146
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: C1(CCN(CC1)C)NCC(=O)O
• Canonical SMILES: CN1CCC(CC1)NCC(=O)O
• InChI: InChI=1S/C8H16N2O2/c1-10-4-2-7(3-5-10)9-6-8(11)12/h7,9H,2-6H2,1H3,(H,11,12)
• InChIKey: IGLKNWNXIUIHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 856437-58-6
• MDL Number: MFCD06010511
• PubChem SID: 160978453
• PubChem CID: 3157474

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