2-methoxypyrrolidine-1-carbaldehyde

• ChemBase ID: 138575
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: COC1CCCN1C=O
• Canonical SMILES: COC1CCCN1C=O
• InChI: InChI=1S/C6H11NO2/c1-9-6-3-2-4-7(6)5-8/h5-6H,2-4H2,1H3
• InChIKey: DIMCOLKYJNAEQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxypyrrolidine-1-carbaldehyde
• IUPAC Traditional name: 2-methoxypyrrolidine-1-carbaldehyde
• Synonyms: 2-Methoxy-1-pyrrolidinecarboxaldehyde,mixture of cis and trans; 1-甲酰基-2-甲氧基吡咯烷（顺反异构体混合物）

Database IDs

• CAS Number: 61020-06-2
• MDL Number: MFCD00010850
• PubChem SID: 162232828
• PubChem CID: 12478171

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.17563644
• LogD (pH = 7.4): -0.17563634
• Log P: -0.17563634
• Molar Refractivity: 33.2013 cm^3
• Polarizability: 12.991205 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H11NO2