5-(pyrrolidin-1-yl)furan-2-carbaldehyde

• ChemBase ID: 14445
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c1(N2CCCC2)oc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(o1)N1CCCC1
• InChI: InChI=1S/C9H11NO2/c11-7-8-3-4-9(12-8)10-5-1-2-6-10/h3-4,7H,1-2,5-6H2
• InChIKey: TZLGFEAULCWLDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyrrolidin-1-yl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(pyrrolidin-1-yl)furan-2-carbaldehyde
• Synonyms: 5-(pyrrolidin-1-yl)furan-2-carbaldehyde; 5-pyrrolidin-1-yl-2-furaldehyde; 5-(1-Pyrrolidino)-2-furaldehyde; 5-(1-Pyrrolidinyl)-2-furaldehyde; 5-Pyrrolidin-1-yl-furan-2-carbaldehyde; 5-(1-吡咯烷基)-2-糖醛

Database IDs

• CAS Number: 84966-28-9
• MDL Number: MFCD02629619
• PubChem SID: 160977752
• PubChem CID: 801481

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3491272
• LogD (pH = 7.4): 1.3491272
• Log P: 1.3491272
• Molar Refractivity: 46.2558 cm^3
• Polarizability: 16.89079 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-84°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%