2-[(3S)-pyrrolidin-3-yloxy]pyridine dihydrochloride

• ChemBase ID: 799204
• Molecular Formular: C9H14Cl2N2O
• Molecular Mass: 237.12626
• Monoisotopic Mass: 236.04831844
• SMILES: Cl.Cl.n1c(cccc1)O[C@@H]1CNCC1
• Canonical SMILES: C1NC[C@H](C1)Oc1ccccn1.Cl.Cl
• InChI: InChI=1S/C9H12N2O.2ClH/c1-2-5-11-9(3-1)12-8-4-6-10-7-8;;/h1-3,5,8,10H,4,6-7H2;2*1H/t8-;;/m0../s1
• InChIKey: XCFDMDXPWYTJMB-JZGIKJSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-pyrrolidin-3-yloxy]pyridine dihydrochloride
• IUPAC Traditional name: 2-[(3S)-pyrrolidin-3-yloxy]pyridine dihydrochloride
• Synonyms: (S)-2-(pyrrolidin-3-yloxy)pyridine dihydrochloride

Database IDs

• CAS Number: 1029715-21-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.45168
• LogD (pH = 7.4): -1.9052047
• Log P: 0.7761581
• Molar Refractivity: 45.9688 cm^3
• Polarizability: 18.271523 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%