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

• ChemBase ID: 21994
• Molecular Formular: C11H15Cl2N3O2
• Molecular Mass: 292.1617
• Monoisotopic Mass: 291.0541321
• SMILES: c1c(cc(c(c1)N1CC(NCC1)C)Cl)[N+](=O)[O-].Cl
• Canonical SMILES: CC1NCCN(C1)c1ccc(cc1Cl)[N+](=O)[O-].Cl
• InChI: InChI=1S/C11H14ClN3O2.ClH/c1-8-7-14(5-4-13-8)11-3-2-9(15(16)17)6-10(11)12;/h2-3,6,8,13H,4-5,7H2,1H3;1H
• InChIKey: JNXFOHBSJWACSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4-nitrophenyl)-3-methylpiperazine hydrochloride
• IUPAC Traditional name: 1-(2-chloro-4-nitrophenyl)-3-methylpiperazine hydrochloride
• Synonyms: 1-(2-Chloro-4-nitrophenyl)-3-methylpiperazine hydrochloride

Database IDs

• MDL Number: MFCD00545969
• PubChem SID: 160985301
• PubChem CID: 2771392

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49427265
• LogD (pH = 7.4): 1.0292877
• Log P: 2.5059652
• Molar Refractivity: 67.7903 cm^3
• Polarizability: 25.254644 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270-275(dec.)°C

Safety Information

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