6-(pyrrolidin-1-yl)pyridine-3-carbaldehyde

• ChemBase ID: 77124
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: n1cc(ccc1N1CCCC1)C=O
• Canonical SMILES: O=Cc1ccc(nc1)N1CCCC1
• InChI: InChI=1S/C10H12N2O/c13-8-9-3-4-10(11-7-9)12-5-1-2-6-12/h3-4,7-8H,1-2,5-6H2
• InChIKey: FFFAXGTZBUMKTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyrrolidin-1-yl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-(pyrrolidin-1-yl)pyridine-3-carbaldehyde
• Synonyms: 6-(1-pyrrolidinyl)nicotinaldehyde; 6-(1-Pyrrolidino)nicotinaldehyde; 6-(1-Pyrrolidino)pyridine-3-carboxaldehyde; 6-(1-Pyrrolidinyl)pyridine-3-carboxaldehyde; 6-(Pyrrolidin-1-yl)pyridine-3-carboxaldehyde; 6-(Pyrrolidin-1-yl)nicotinaldehyde; 6-(pyrrolidin-1-yl)pyridine-3-carbaldehyde; 6-(1-吡咯烷基)吡啶-3-甲醛

Database IDs

• CAS Number: 261715-39-3
• MDL Number: MFCD06200881
• PubChem SID: 162041998
• PubChem CID: 2794775

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4204608
• LogD (pH = 7.4): 1.5739857
• Log P: 1.5763745
• Molar Refractivity: 52.7682 cm^3
• Polarizability: 19.100075 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C; 88-90°C
• Hydrophobicity(logP): 1.777

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 95%; 97%; 98%