2-methyl-6-nitro-4-(1,2,3,6-tetrahydropyridin-4-yl)aniline hydrochloride

• ChemBase ID: 279528
• Molecular Formular: C12H16ClN3O2
• Molecular Mass: 269.72734
• Monoisotopic Mass: 269.09310445
• SMILES: c1([N+](=O)[O-])c(c(cc(c1)C1=CCNCC1)C)N.Cl
• Canonical SMILES: Cc1cc(cc(c1N)[N+](=O)[O-])C1=CCNCC1.Cl
• InChI: InChI=1S/C12H15N3O2.ClH/c1-8-6-10(9-2-4-14-5-3-9)7-11(12(8)13)15(16)17;/h2,6-7,14H,3-5,13H2,1H3;1H
• InChIKey: LRXRYIQYYXHVNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-nitro-4-(1,2,3,6-tetrahydropyridin-4-yl)aniline hydrochloride
• IUPAC Traditional name: 2-methyl-6-nitro-4-(1,2,3,6-tetrahydropyridin-4-yl)aniline hydrochloride
• Synonyms: 2-methyl-6-nitro-4-(1,2,3,6-tetrahydropyridin-4-yl)aniline hydrochloride

Database IDs

• MDL Number: MFCD20441560
• PubChem SID: 164335438
• PubChem CID: 54595314

CALCULATED PROPERTIES

• Acid pKa: 15.712994
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.94450957
• LogD (pH = 7.4): 0.07153693
• Log P: 2.2418516
• Molar Refractivity: 69.2413 cm^3
• Polarizability: 24.928244 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): 2.344

Product Information

• Purity: 95%