4-[bis(propan-2-yl)amino]-2-phenyl-2-(pyridin-2-yl)butanamide; phosphoric acid

• ChemBase ID: 133531
• Molecular Formular: C21H32N3O5P
• Molecular Mass: 437.469641
• Monoisotopic Mass: 437.20795777
• SMILES: CC(C)N(CCC(c1ccccc1)(c1ccccn1)C(=O)N)C(C)C.OP(=O)(O)O
• Canonical SMILES: OP(=O)(O)O.CC(N(C(C)C)CCC(c1ccccn1)(c1ccccc1)C(=O)N)C
• InChI: InChI=1S/C21H29N3O.H3O4P/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19;1-5(2,3)4/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25);(H3,1,2,3,4)
• InChIKey: CGDDQFMPGMYYQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[bis(propan-2-yl)amino]-2-phenyl-2-(pyridin-2-yl)butanamide; phosphoric acid
• IUPAC Traditional name: disopyramide; phosphoric acid
• Synonyms: Disopyramide phosphate salt; disopyramide phosphate; 双异丙吡胺; 达舒平 磷酸盐

Database IDs

• CAS Number: 22059-60-5
• EC Number: 244-756-1
• MDL Number: MFCD00069254
• PubChem SID: 162227808; 24277706
• PubChem CID: 30928

CALCULATED PROPERTIES

• Acid pKa: 16.190355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.017306102
• LogD (pH = 7.4): 0.5726371
• Log P: 3.4684365
• Molar Refractivity: 102.3002 cm^3
• Polarizability: 40.196716 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UR8440000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: phosphate

DETAILS

Sigma Aldrich - D6035

Biochem/physiol Actions
Class IA antiarrhythmic; sodium channel blocker