2-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]ethan-1-ol hydrochloride

• ChemBase ID: 22101
• Molecular Formular: C12H17Cl2N3O3
• Molecular Mass: 322.18768
• Monoisotopic Mass: 321.06469678
• SMILES: Cl.c1ccc(c(c1[N+](=O)[O-])N1CCN(CC1)CCO)Cl
• Canonical SMILES: OCCN1CCN(CC1)c1c(Cl)cccc1[N+](=O)[O-].Cl
• InChI: InChI=1S/C12H16ClN3O3.ClH/c13-10-2-1-3-11(16(18)19)12(10)15-6-4-14(5-7-15)8-9-17;/h1-3,17H,4-9H2;1H
• InChIKey: JQZGHHAFEICPDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]ethanol hydrochloride
• Synonyms: 2-[4-(2-Chloro-6-nitrophenyl)piperazin-1-yl]ethanol hydrochloride; 1-(2-Chloro-6-nitrophenyl)-4-(2-hydroxyethyl)piperazine hydrochloride; 2-[4-(2-Chloro-6-nitrophenyl)piperazin-1-yl]-ethanol hydrochloride

Database IDs

• MDL Number: MFCD02039779
• PubChem SID: 160985408
• PubChem CID: 20182077

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.92556554
• LogD (pH = 7.4): 1.7496824
• Log P: 1.7823361
• Molar Refractivity: 74.9585 cm^3
• Polarizability: 27.751825 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249-250(dec.)°C

Safety Information

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