4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-ium chloride

• ChemBase ID: 302560
• Molecular Formular: C13H21ClN2O2
• Molecular Mass: 272.77104
• Monoisotopic Mass: 272.1291556
• SMILES: COc1ccc(c(c1)CN1CC[NH2+]CC1)OC.[Cl-]
• Canonical SMILES: COc1ccc(cc1CN1CC[NH2+]CC1)OC.[Cl-]
• InChI: InChI=1S/C13H20N2O2.ClH/c1-16-12-3-4-13(17-2)11(9-12)10-15-7-5-14-6-8-15;/h3-4,9,14H,5-8,10H2,1-2H3;1H
• InChIKey: UWSVJUWWZFXWEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-ium chloride
• IUPAC Traditional name: 4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-ium chloride
• Synonyms: 1-(2,5-Dimethoxybenzyl)piperazine hydrochloride; 1-(2,5-二甲氧基苄基)哌嗪盐酸盐

Database IDs

• CAS Number: 374897-99-1
• EC Number: 000-000-0
• MDL Number: MFCD03093088

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0651567
• LogD (pH = 7.4): -0.74823916
• Log P: 1.0633717
• Molar Refractivity: 79.6974 cm^3
• Polarizability: 26.826324 Å^3
• Polar Surface Area: 38.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-143°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%