4-amino-N-[2-(diethylamino)ethyl]benzamide hydrochloride

• ChemBase ID: 23639
• Molecular Formular: C13H22ClN3O
• Molecular Mass: 271.78628
• Monoisotopic Mass: 271.14514002
• SMILES: C(=O)(c1ccc(N)cc1)NCCN(CC)CC.Cl
• Canonical SMILES: CCN(CCNC(=O)c1ccc(cc1)N)CC.Cl
• InChI: InChI=1S/C13H21N3O.ClH/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17);1H
• InChIKey: ABTXGJFUQRCPNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-[2-(diethylamino)ethyl]benzamide hydrochloride
• IUPAC Traditional name: procainamide hydrochloride
• Synonyms: Procainamide hydrochloride; 4-Amino-N-[2-(diethylamino)ethyl]benzamide hydrochloride; 4-Amino-N-(2-diethylaminoethyl)benzamide hydrochloride; 4-Aminobenzoic acid 2-diethylaminoethylamide; Procainamide hydrochloride

Database IDs

• CAS Number: 614-39-1
• EC Number: 210-381-7
• MDL Number: MFCD00012998
• Beilstein Number: 3729517
• PubChem SID: 24277864; 160986946
• PubChem CID: 66068

CALCULATED PROPERTIES

• Acid pKa: 15.7515745
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.27341
• LogD (pH = 7.4): -0.69723266
• Log P: 0.9508967
• Molar Refractivity: 72.2498 cm^3
• Polarizability: 26.875093 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol: soluble; H2O: soluble
• Melting Point: 165-168 °C; 167-169 °C(lit.)

Safety Information

• Storage Warning: Harmful/Light Sensitive/Air Sensitive; IRRITANT
• RTECS: CV2295000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (AT)
• Grade: purum
• Linear Formula: H2NC6H4CONHCH2CH2N(C2H5)2·HCl

DETAILS

Sigma Aldrich - P9391

Biochem/physiol Actions
Inhibits DNA methyltransferase and modulates epigenetic regulation of gene expression. Na+ channel blocker and Class IA anti-arrhythmic.
包装
25, 100 g in poly bottle