3-nitro-5,6,7,8-tetrahydro-1,6-naphthyridine dihydrochloride

• ChemBase ID: 247090
• Molecular Formular: C8H11Cl2N3O2
• Molecular Mass: 252.09784
• Monoisotopic Mass: 251.02283197
• SMILES: [N+](=O)(c1cc2c(nc1)CCNC2)[O-].Cl.Cl
• Canonical SMILES: [O-][N+](=O)c1cnc2c(c1)CNCC2.Cl.Cl
• InChI: InChI=1S/C8H9N3O2.2ClH/c12-11(13)7-3-6-4-9-2-1-8(6)10-5-7;;/h3,5,9H,1-2,4H2;2*1H
• InChIKey: GDYJRIGUWAWCDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-5,6,7,8-tetrahydro-1,6-naphthyridine dihydrochloride
• IUPAC Traditional name: 3-nitro-5,6,7,8-tetrahydro-1,6-naphthyridine dihydrochloride
• Synonyms: 3-nitro-5,6,7,8-tetrahydro-1,6-naphthyridine dihydrochloride

Database IDs

• MDL Number: MFCD08752594
• PubChem SID: 164303000
• PubChem CID: 71758142

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4296224
• LogD (pH = 7.4): -0.73598206
• Log P: 0.32361832
• Molar Refractivity: 47.2056 cm^3
• Polarizability: 17.573353 Å^3
• Polar Surface Area: 70.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.021

Product Information

• Purity: 95%