4-amino-1-methylpiperidine-4-carboxylic acid

• ChemBase ID: 60109
• Molecular Formular: C7H14N2O2
• Molecular Mass: 158.19826
• Monoisotopic Mass: 158.1055277
• SMILES: C1CN(CCC1(N)C(=O)O)C
• Canonical SMILES: CN1CCC(CC1)(N)C(=O)O
• InChI: InChI=1S/C7H14N2O2/c1-9-4-2-7(8,3-5-9)6(10)11/h2-5,8H2,1H3,(H,10,11)
• InChIKey: PRROBIIYGSUPNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-methylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 4-amino-1-methylpiperidine-4-carboxylic acid
• Synonyms: 4-amino-1-methyl-4-piperidinecarboxylic acid; 4-Amino-1-methylpiperidine-4-carboxylic acid

Database IDs

• CAS Number: 15580-66-2
• MDL Number: MFCD00154385
• PubChem SID: 162025850
• PubChem CID: 272954

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 2.2950099
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.9970803
• LogD (pH = 7.4): -3.4796066
• Log P: -3.2998965
• Molar Refractivity: 41.4943 cm^3
• Polarizability: 16.48107 Å^3
• Polar Surface Area: 66.56 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false