3-(propan-2-yloxy)pyrrolidine hydrochloride

• ChemBase ID: 47424
• Molecular Formular: C7H16ClNO
• Molecular Mass: 165.66104
• Monoisotopic Mass: 165.09204182
• SMILES: N1CCC(OC(C)C)C1.Cl
• Canonical SMILES: CC(OC1CNCC1)C.Cl
• InChI: InChI=1S/C7H15NO.ClH/c1-6(2)9-7-3-4-8-5-7;/h6-8H,3-5H2,1-2H3;1H
• InChIKey: JOGXKGOBZMKISK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yloxy)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-isopropoxypyrrolidine hydrochloride
• Synonyms: 3-Isopropoxypyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13561282
• PubChem SID: 162052187
• PubChem CID: 53409757

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7524285
• LogD (pH = 7.4): -2.371145
• Log P: 0.48173088
• Molar Refractivity: 37.4709 cm^3
• Polarizability: 15.112169 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false