3-propoxypyrrolidine

• ChemBase ID: 21011
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: N1CCC(OCCC)C1
• Canonical SMILES: CCCOC1CNCC1
• InChI: InChI=1S/C7H15NO/c1-2-5-9-7-3-4-8-6-7/h7-8H,2-6H2,1H3
• InChIKey: JWNBCQQQLMTPLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propoxypyrrolidine
• IUPAC Traditional name: 3-propoxypyrrolidine
• Synonyms: 3-Propoxy-pyrrolidine; 3-Propoxypyrrolidine

Database IDs

• CAS Number: 946681-61-4
• MDL Number: MFCD08688520
• PubChem SID: 160984318
• PubChem CID: 22181527

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6464922
• LogD (pH = 7.4): -2.2655597
• Log P: 0.58767825
• Molar Refractivity: 37.5761 cm^3
• Polarizability: 15.112169 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%