4-(pyrrolidine-1-carbonyl)benzaldehyde

• ChemBase ID: 118332
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: C(=O)(N1CCCC1)c1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C12H13NO2/c14-9-10-3-5-11(6-4-10)12(15)13-7-1-2-8-13/h3-6,9H,1-2,7-8H2
• InChIKey: XTXKPVXZEDERLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidine-1-carbonyl)benzaldehyde
• IUPAC Traditional name: 4-(pyrrolidine-1-carbonyl)benzaldehyde
• Synonyms: 4-(pyrrolidin-1-ylcarbonyl)benzaldehyde

Database IDs

• MDL Number: MFCD07186280
• PubChem SID: 162098514
• PubChem CID: 12788044

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3895377
• LogD (pH = 7.4): 1.389538
• Log P: 1.389538
• Molar Refractivity: 59.0548 cm^3
• Polarizability: 21.692413 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.861

Product Information

• Purity: 95+%