2-(2-aminoethoxy)-3-nitropyridine dihydrochloride

• ChemBase ID: 244097
• Molecular Formular: C7H11Cl2N3O3
• Molecular Mass: 256.08654
• Monoisotopic Mass: 255.01774659
• SMILES: [N+](=O)(c1c(nccc1)OCCN)[O-].Cl.Cl
• Canonical SMILES: NCCOc1ncccc1[N+](=O)[O-].Cl.Cl
• InChI: InChI=1S/C7H9N3O3.2ClH/c8-3-5-13-7-6(10(11)12)2-1-4-9-7;;/h1-2,4H,3,5,8H2;2*1H
• InChIKey: INPBQQYZCJNNLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethoxy)-3-nitropyridine dihydrochloride
• IUPAC Traditional name: 2-(2-aminoethoxy)-3-nitropyridine dihydrochloride
• Synonyms: 2-(2-aminoethoxy)-3-nitropyridine dihydrochloride

Database IDs

• MDL Number: MFCD22628448
• PubChem SID: 164300007
• PubChem CID: 71757418

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6259375
• LogD (pH = 7.4): -1.5187793
• Log P: 0.33536002
• Molar Refractivity: 45.9523 cm^3
• Polarizability: 17.268452 Å^3
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.255

Product Information

• Purity: 95%