3-(pyrrolidin-1-yl)benzaldehyde

• ChemBase ID: 101218
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: N1(c2cc(C=O)ccc2)CCCC1
• Canonical SMILES: O=Cc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C11H13NO/c13-9-10-4-3-5-11(8-10)12-6-1-2-7-12/h3-5,8-9H,1-2,6-7H2
• InChIKey: KELYFFMWYRNGTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-yl)benzaldehyde
• IUPAC Traditional name: 3-(pyrrolidin-1-yl)benzaldehyde
• Synonyms: 3-pyrrolidin-1-ylbenzaldehyde; 3-(Pyrrolidin-1-yl)benzaldehyde

Database IDs

• CAS Number: 857283-89-7
• MDL Number: MFCD07772825
• PubChem SID: 162086736
• PubChem CID: 7164600

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1836262
• LogD (pH = 7.4): 2.199385
• Log P: 2.1995895
• Molar Refractivity: 54.6116 cm^3
• Polarizability: 20.00029 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%; 95+%; 97%