4-methoxypiperidine-2-carboxylic acid

• ChemBase ID: 810400
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: C1(CCNC(C1)C(=O)O)OC
• Canonical SMILES: COC1CCNC(C1)C(=O)O
• InChI: InChI=1S/C7H13NO3/c1-11-5-2-3-8-6(4-5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)
• InChIKey: ABGLVXROVAEWNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxypiperidine-2-carboxylic acid
• IUPAC Traditional name: 4-methoxypiperidine-2-carboxylic acid
• Synonyms: 4-METHOXY-PIPERIDINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 123811-79-0

CALCULATED PROPERTIES

• Acid pKa: 1.8893307
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0131302
• LogD (pH = 7.4): -3.0138738
• Log P: -3.0130925
• Molar Refractivity: 38.9988 cm^3
• Polarizability: 15.687127 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%