(2R,4R)-4-methylpiperidine-2-carboxylic acid

• ChemBase ID: 69330
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: N1[C@H](C[C@@H](CC1)C)C(=O)O
• Canonical SMILES: C[C@H]1C[C@@H](NCC1)C(=O)O
• InChI: InChI=1S/C7H13NO2/c1-5-2-3-8-6(4-5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6-/m1/s1
• InChIKey: UQHCHLWYGMSPJC-PHDIDXHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4R)-4-methylpiperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4R)-4-methylpiperidine-2-carboxylic acid
• Synonyms: (2R,4R)-4-Methylpiperidine-2-carboxylic acid

Database IDs

• CAS Number: 74892-81-2
• MDL Number: MFCD03839858
• PubChem SID: 162035057
• PubChem CID: 5288786

CALCULATED PROPERTIES

• Acid pKa: 2.1603026
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8370163
• LogD (pH = 7.4): -1.8372625
• Log P: -1.8369148
• Molar Refractivity: 37.2139 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%