1-(4-chloro-2-nitrophenyl)-3-methylpiperazine hydrochloride

• ChemBase ID: 21995
• Molecular Formular: C11H15Cl2N3O2
• Molecular Mass: 292.1617
• Monoisotopic Mass: 291.0541321
• SMILES: Cl.c1c(ccc(c1[N+](=O)[O-])N1CC(NCC1)C)Cl
• Canonical SMILES: CC1NCCN(C1)c1ccc(cc1[N+](=O)[O-])Cl.Cl
• InChI: InChI=1S/C11H14ClN3O2.ClH/c1-8-7-14(5-4-13-8)10-3-2-9(12)6-11(10)15(16)17;/h2-3,6,8,13H,4-5,7H2,1H3;1H
• InChIKey: DSVUURQYDQIFKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2-nitrophenyl)-3-methylpiperazine hydrochloride
• IUPAC Traditional name: 1-(4-chloro-2-nitrophenyl)-3-methylpiperazine hydrochloride
• Synonyms: 1-(4-Chloro-2-nitrophenyl)-3-methylpiperazine hydrochloride; 5-Chloro-2-(3-methylpiperazin-1-yl)nitrobenzene hydrochloride

Database IDs

• CAS Number: 331657-28-4
• MDL Number: MFCD00545970
• PubChem SID: 160985302
• PubChem CID: 2771394

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47942236
• LogD (pH = 7.4): 1.0616174
• Log P: 2.5059652
• Molar Refractivity: 67.7903 cm^3
• Polarizability: 25.24146 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-185°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false