4-(pyrrolidin-1-ylmethyl)benzaldehyde

• ChemBase ID: 59470
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: N1(Cc2ccc(C=O)cc2)CCCC1
• Canonical SMILES: O=Cc1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C12H15NO/c14-10-12-5-3-11(4-6-12)9-13-7-1-2-8-13/h3-6,10H,1-2,7-9H2
• InChIKey: MTBYCACQSYAYCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-ylmethyl)benzaldehyde
• IUPAC Traditional name: 4-(pyrrolidin-1-ylmethyl)benzaldehyde
• Synonyms: 1-(4-Formylbenzyl)pyrrolidine; 4-[(Pyrrolidin-1-yl)methyl]benzaldehyde 97%; 4-(Pyrrolidin-1-ylmethyl)benzaldehyde

Database IDs

• CAS Number: 650628-72-1
• MDL Number: MFCD07782421
• PubChem SID: 162064233
• PubChem CID: 23090828

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7882256
• LogD (pH = 7.4): 0.9727261
• Log P: 2.0329423
• Molar Refractivity: 58.7257 cm^3
• Polarizability: 22.236399 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic/Corrosive
• TSCA Listed: false

Product Information

• Purity: 97%