4-(pyrrolidin-1-yl)-1-(2,4,6-trimethoxyphenyl)butan-1-one hydrochloride

• ChemBase ID: 73257
• Molecular Formular: C17H26ClNO4
• Molecular Mass: 343.84564
• Monoisotopic Mass: 343.155036
• SMILES: c1(cc(c(c(c1)OC)C(=O)CCCN1CCCC1)OC)OC.Cl
• Canonical SMILES: COc1cc(OC)cc(c1C(=O)CCCN1CCCC1)OC.Cl
• InChI: InChI=1S/C17H25NO4.ClH/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18;/h11-12H,4-10H2,1-3H3;1H
• InChIKey: ZDPACSAHMZADFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-yl)-1-(2,4,6-trimethoxyphenyl)butan-1-one hydrochloride
• IUPAC Traditional name: lofton hydrochloride
• Synonyms: Buflomedil HCl; 4-(1-Pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-1-butanone; Buflomedil hydrochloride; 4-(1-Pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-1-butanone Hydrochloride; Bufedil; Buflan; Buflocit; Buflonat; Fonzylane; Irrodan; Irrodan R; LL 1656; Lofton; Loftyl; Provas; Buflomedil Hydrochloride; 4-(1-吡咯烷基)-1-(2,4,6-三甲氧苯基)-1-丁酮; 丁咯地尔 盐酸盐

Database IDs

• CAS Number: 35543-24-9
• EC Number: 252-611-9
• MDL Number: MFCD00078965
• PubChem SID: 162038177; 24891875
• PubChem CID: 6420013

CALCULATED PROPERTIES

• Acid pKa: 15.614276
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1394913
• LogD (pH = 7.4): 0.56794703
• Log P: 1.8808495
• Molar Refractivity: 86.2748 cm^3
• Polarizability: 33.4704 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C
• RTECS: EL9885000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... EBP(10682)

Product Information

• Grade: analytical standard, for drug analysis
• Salt Data: HCL
• Empirical Formula (Hill Notation): C17H25NO4 · HCl

DETAILS

Selleck Chemicals - S2607

Research Area: Cardiovascular Disease
Biological Activity:

Toronto Research Chemicals - B689400

Buflomedil is used as an vasodilator (peripheral).

REFERENCES

• Gundert-Remy, U., et al.: Eur. J. Clin. Pharmacol., 20, 459 (1981)
• Rosas, G., et al.: Angiology, 32, 291 (1981)
• Clissold, S.P., et al.: Drugs, 33, 430 (1981)