4-methoxy-3-(pyrrolidin-1-ylmethyl)benzaldehyde

• ChemBase ID: 16989
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: c1(CN2CCCC2)c(ccc(c1)C=O)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)C=O
• InChI: InChI=1S/C13H17NO2/c1-16-13-5-4-11(10-15)8-12(13)9-14-6-2-3-7-14/h4-5,8,10H,2-3,6-7,9H2,1H3
• InChIKey: OYSJRUKZNDBZIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(pyrrolidin-1-ylmethyl)benzaldehyde
• IUPAC Traditional name: 4-methoxy-3-(pyrrolidin-1-ylmethyl)benzaldehyde
• Synonyms: 4-methoxy-3-(pyrrolidin-1-ylmethyl)benzaldehyde; 4-Methoxy-3-pyrrolidin-1-ylmethyl-benzaldehyde

Database IDs

• CAS Number: 128501-84-8
• MDL Number: MFCD01876443
• PubChem SID: 160980296
• PubChem CID: 828432

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.18506475
• LogD (pH = 7.4): 1.4796491
• Log P: 1.8752711
• Molar Refractivity: 65.1889 cm^3
• Polarizability: 24.73944 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.247

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%