5-methoxy-3,4-dihydro-2H-pyrrole

• ChemBase ID: 53624
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: N1=C(OC)CCC1
• Canonical SMILES: COC1=NCCC1
• InChI: InChI=1S/C5H9NO/c1-7-5-3-2-4-6-5/h2-4H2,1H3
• InChIKey: QYGNDKJRRNVSEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-3,4-dihydro-2H-pyrrole
• IUPAC Traditional name: 2-methoxy-4,5-dihydro-3H-pyrrole
• Synonyms: 5-Methoxy-3,4-dihydro-2H-pyrrole

Database IDs

• CAS Number: 5264-35-7
• MDL Number: MFCD01821272
• PubChem SID: 162058387
• PubChem CID: 353443

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.18375827
• LogD (pH = 7.4): 0.35022742
• Log P: 0.3528222
• Molar Refractivity: 27.5308 cm^3
• Polarizability: 10.63469 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.254

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%