1-(2-methoxyphenyl)piperazine hydrochloride

• ChemBase ID: 69864
• Molecular Formular: C11H17ClN2O
• Molecular Mass: 228.71848
• Monoisotopic Mass: 228.10294085
• SMILES: N1(CCNCC1)c1c(cccc1)OC.Cl
• Canonical SMILES: COc1ccccc1N1CCNCC1.Cl
• InChI: InChI=1S/C11H16N2O.ClH/c1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13;/h2-5,12H,6-9H2,1H3;1H
• InChIKey: DDMVHGULHRJOEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(2-methoxyphenyl)piperazine hydrochloride
• Synonyms: 1-(2-Methoxyphenyl)piperazine hydrochloride; 1-(2-Methoxyphenyl)piperazine hydrochloride; 1-(2-Methoxyphenyl)piperazine MonoHydrochloride; 4-(2-Methoxyphenyl)piperazine Hydrochloride; 1-(2-甲氧苯基)哌嗪 盐酸盐

Database IDs

• CAS Number: 5464-78-8
• EC Number: 226-762-6
• MDL Number: MFCD00012762
• Beilstein Number: 4276925
• PubChem SID: 162035589; 24856189
• PubChem CID: 9899402

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6008211
• LogD (pH = 7.4): -0.06333706
• Log P: 1.3876901
• Molar Refractivity: 57.7052 cm^3
• Polarizability: 22.153334 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 213-216°C; 215-217°C; 217-219 °C(lit.)

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Hygroscopic; IRRITANT
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C11H16N2O · HCl

DETAILS

Sigma Aldrich - 270067

Packaging
5, 100 g in glass bottle

Toronto Research Chemicals - M266185

Piperazine derivative used as reference material for forensic laboratories.

REFERENCES

• Brady, J., et al.: Drug Dev. Res., 20, 231 (1990)
• Winter, J., et al.: J. Pharmacol. Exp. Ther., 262, 682 (1990)
• Ator, N., et al.: Eur. J. Pharmacol., 241, 237 (1990)
• Forster, E., et al.: Eur. J. Pharmacol., 281, 81 (1990)