1-methylpyrrolidine-3-carboxylic acid

• ChemBase ID: 24662
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: C1(C(=O)O)CN(CC1)C
• Canonical SMILES: CN1CCC(C1)C(=O)O
• InChI: InChI=1S/C6H11NO2/c1-7-3-2-5(4-7)6(8)9/h5H,2-4H2,1H3,(H,8,9)
• InChIKey: LJGFIWDOHOWUOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-methylpyrrolidine-3-carboxylic acid
• Synonyms: 1-Methylpyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 25712-60-1; 412281-11-9
• MDL Number: MFCD09055221
• PubChem SID: 160987969
• PubChem CID: 322598

CALCULATED PROPERTIES

• Acid pKa: 3.6721067
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7607021
• LogD (pH = 7.4): -2.7568655
• Log P: -2.7561076
• Molar Refractivity: 33.615 cm^3
• Polarizability: 13.120767 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%