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

• ChemBase ID: 46822
• Molecular Formular: C10H14ClN3O3
• Molecular Mass: 259.68946
• Monoisotopic Mass: 259.072369
• SMILES: [N+](=O)(c1cnc(OCC2CNCC2)cc1)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1)OCC1CNCC1.Cl
• InChI: InChI=1S/C10H13N3O3.ClH/c14-13(15)9-1-2-10(12-6-9)16-7-8-3-4-11-5-8;/h1-2,6,8,11H,3-5,7H2;1H
• InChIKey: YFNIYAMQBVSIFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(pyrrolidin-3-ylmethoxy)pyridine hydrochloride
• IUPAC Traditional name: 5-nitro-2-(pyrrolidin-3-ylmethoxy)pyridine hydrochloride
• Synonyms: 5-Nitro-2-(3-pyrrolidinylmethoxy)pyridine hydrochloride

Database IDs

• MDL Number: MFCD13560709
• PubChem SID: 162051585
• PubChem CID: 56830597

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4058821
• LogD (pH = 7.4): -2.2472587
• Log P: 0.8336908
• Molar Refractivity: 58.2771 cm^3
• Polarizability: 22.032223 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false