3-propylpyrrolidine

• ChemBase ID: 50168
• Molecular Formular: C7H15N
• Molecular Mass: 113.2007
• Monoisotopic Mass: 113.12044949
• SMILES: N1CC(CCC)CC1
• Canonical SMILES: CCCC1CNCC1
• InChI: InChI=1S/C7H15N/c1-2-3-7-4-5-8-6-7/h7-8H,2-6H2,1H3
• InChIKey: RKFKEXKTXWGBCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propylpyrrolidine
• IUPAC Traditional name: 3-propylpyrrolidine
• Synonyms: 3-Propylpyrrolidine

Database IDs

• CAS Number: 116632-47-4
• MDL Number: MFCD07383545
• PubChem SID: 162054931
• PubChem CID: 12648198

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.7741045
• LogD (pH = 7.4): -1.7095807
• Log P: 1.4670291
• Molar Refractivity: 35.908 cm^3
• Polarizability: 14.445701 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.953

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%