3-(pyrrolidin-1-ylmethyl)benzaldehyde

• ChemBase ID: 59469
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: N1(Cc2cc(C=O)ccc2)CCCC1
• Canonical SMILES: O=Cc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C12H15NO/c14-10-12-5-3-4-11(8-12)9-13-6-1-2-7-13/h3-5,8,10H,1-2,6-7,9H2
• InChIKey: XHHOLQHPKIDQEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-ylmethyl)benzaldehyde
• IUPAC Traditional name: 3-(pyrrolidin-1-ylmethyl)benzaldehyde
• Synonyms: 3-(Pyrrolidin-1-ylmethyl)benzaldehyde; 1-(3-Formylbenzyl)pyrrolidine; 3-[(Pyrrolidin-1-yl)methyl]benzaldehyde 97%

Database IDs

• CAS Number: 884507-42-0
• MDL Number: MFCD07782420
• PubChem SID: 162064232
• PubChem CID: 18525870

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6056294
• LogD (pH = 7.4): 1.1685053
• Log P: 2.0329423
• Molar Refractivity: 58.7257 cm^3
• Polarizability: 22.23645 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%