2-methoxy-4-(pyrrolidin-1-yl)benzaldehyde

• ChemBase ID: 16861
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: c1(N2CCCC2)cc(c(cc1)C=O)OC
• Canonical SMILES: COc1cc(ccc1C=O)N1CCCC1
• InChI: InChI=1S/C12H15NO2/c1-15-12-8-11(5-4-10(12)9-14)13-6-2-3-7-13/h4-5,8-9H,2-3,6-7H2,1H3
• InChIKey: FKOMMOONHLWVTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-(pyrrolidin-1-yl)benzaldehyde
• IUPAC Traditional name: 2-methoxy-4-(pyrrolidin-1-yl)benzaldehyde
• Synonyms: 2-Methoxy-4-pyrrolidin-1-yl-benzaldehyde

Database IDs

• MDL Number: MFCD04219125
• PubChem SID: 160980168
• PubChem CID: 977702

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0411963
• LogD (pH = 7.4): 2.0419092
• Log P: 2.0419183
• Molar Refractivity: 61.0748 cm^3
• Polarizability: 22.51555 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false