3-nitro-5,6,7,8-tetrahydroquinolin-6-amine dihydrochloride

• ChemBase ID: 247612
• Molecular Formular: C9H13Cl2N3O2
• Molecular Mass: 266.12442
• Monoisotopic Mass: 265.03848203
• SMILES: [N+](=O)(c1cc2c(nc1)CCC(C2)N)[O-].Cl.Cl
• Canonical SMILES: NC1CCc2c(C1)cc(cn2)[N+](=O)[O-].Cl.Cl
• InChI: InChI=1S/C9H11N3O2.2ClH/c10-7-1-2-9-6(3-7)4-8(5-11-9)12(13)14;;/h4-5,7H,1-3,10H2;2*1H
• InChIKey: RHUWDZPNSHZEFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-5,6,7,8-tetrahydroquinolin-6-amine dihydrochloride
• IUPAC Traditional name: 3-nitro-5,6,7,8-tetrahydroquinolin-6-amine dihydrochloride
• Synonyms: 3-nitro-5,6,7,8-tetrahydroquinolin-6-amine dihydrochloride

Database IDs

• PubChem SID: 164303522
• PubChem CID: 71758260

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4863787
• LogD (pH = 7.4): -1.8549421
• Log P: 0.52812743
• Molar Refractivity: 51.6112 cm^3
• Polarizability: 19.332851 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.303

Product Information

• Purity: 95%