5-nitro-2-(pyrrolidin-3-yloxy)pyridine hydrochloride

• ChemBase ID: 47400
• Molecular Formular: C9H12ClN3O3
• Molecular Mass: 245.66288
• Monoisotopic Mass: 245.05671894
• SMILES: [N+](=O)(c1cnc(OC2CCNC2)cc1)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1)OC1CNCC1.Cl
• InChI: InChI=1S/C9H11N3O3.ClH/c13-12(14)7-1-2-9(11-5-7)15-8-3-4-10-6-8;/h1-2,5,8,10H,3-4,6H2;1H
• InChIKey: UIGNTUFZBQMBFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(pyrrolidin-3-yloxy)pyridine hydrochloride
• IUPAC Traditional name: 5-nitro-2-(pyrrolidin-3-yloxy)pyridine hydrochloride
• Synonyms: 5-Nitro-2-pyridinyl 3-pyrrolidinyl ether hydrochloride

Database IDs

• MDL Number: MFCD13561261
• PubChem SID: 162052163
• PubChem CID: 56831274

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5101707
• LogD (pH = 7.4): -1.9324987
• Log P: 0.7161423
• Molar Refractivity: 53.2935 cm^3
• Polarizability: 20.205137 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false