1-propylpyrrolidine-2-carboxylic acid

• ChemBase ID: 255238
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: N1(C(C(=O)O)CCC1)CCC
• Canonical SMILES: CCCN1CCCC1C(=O)O
• InChI: InChI=1S/C8H15NO2/c1-2-5-9-6-3-4-7(9)8(10)11/h7H,2-6H2,1H3,(H,10,11)
• InChIKey: CYXLHZVPLXEUPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-propylpyrrolidine-2-carboxylic acid
• Synonyms: 1-propylpyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD08442908
• PubChem SID: 164311148
• PubChem CID: 16769695

CALCULATED PROPERTIES

• Acid pKa: 1.9321648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5655823
• LogD (pH = 7.4): -1.565613
• Log P: -1.5655191
• Molar Refractivity: 42.6316 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): -0.479

Product Information

• Purity: 95%