2-[methyl(piperidin-4-yl)amino]acetic acid dihydrochloride

• ChemBase ID: 55761
• Molecular Formular: C8H18Cl2N2O2
• Molecular Mass: 245.14672
• Monoisotopic Mass: 244.07453319
• SMILES: C1CNCCC1N(CC(=O)O)C.Cl.Cl
• Canonical SMILES: CN(C1CCNCC1)CC(=O)O.Cl.Cl
• InChI: InChI=1S/C8H16N2O2.2ClH/c1-10(6-8(11)12)7-2-4-9-5-3-7;;/h7,9H,2-6H2,1H3,(H,11,12);2*1H
• InChIKey: JOVQRXZNFPDVLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1156835-52-7
• MDL Number: MFCD19103360
• PubChem SID: 162060524
• PubChem CID: 56773743

CALCULATED PROPERTIES

• Acid pKa: 1.9516637
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.924679
• LogD (pH = 7.4): -4.178803
• Log P: -3.384665
• 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