(2R,4S)-2,4-dimethylpiperidine-1-carboxylic acid hydrochloride

• ChemBase ID: 804955
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: Cl.[C@@H]1(CCN([C@@H](C1)C)C(=O)O)C
• Canonical SMILES: C[C@H]1CCN([C@@H](C1)C)C(=O)O.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-6-3-4-9(8(10)11)7(2)5-6;/h6-7H,3-5H2,1-2H3,(H,10,11);1H/t6-,7+;/m0./s1
• InChIKey: JDFCPLCZUXOHHG-UOERWJHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-2,4-dimethylpiperidine-1-carboxylic acid hydrochloride
• IUPAC Traditional name: (2R,4S)-2,4-dimethylpiperidine-1-carboxylic acid hydrochloride
• Synonyms: (2R,4S)-4-METHYLPIPECOLINIC ACID HYDROCHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 4.5067368
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41041005
• LogD (pH = 7.4): -1.3591046
• Log P: 1.4444212
• Molar Refractivity: 42.2232 cm^3
• Polarizability: 16.407606 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%