6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid

• ChemBase ID: 11505
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: C(=O)(C1C(C(=O)O)CC=CC1)N1CCCC1
• Canonical SMILES: OC(=O)C1CC=CCC1C(=O)N1CCCC1
• InChI: InChI=1S/C12H17NO3/c14-11(13-7-3-4-8-13)9-5-1-2-6-10(9)12(15)16/h1-2,9-10H,3-8H2,(H,15,16)
• InChIKey: MFFWEFPNGDBSLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
• IUPAC Traditional name: 6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
• Synonyms: 6-(Pyrrolidine-1-carbonyl)-cyclohex-3-enecarboxylic acid; 6-(pyrrolidin-1-ylcarbonyl)cyclohex-3-ene-1-carboxylic acid

Database IDs

• CAS Number: 355830-81-8
• MDL Number: MFCD01351666
• PubChem SID: 160974812
• PubChem CID: 645904

CALCULATED PROPERTIES

• Acid pKa: 4.497053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24560362
• LogD (pH = 7.4): -2.0141826
• Log P: 0.7971863
• Molar Refractivity: 60.359 cm^3
• Polarizability: 22.88832 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 0.666

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%