N-(3-acetyl-4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butanamide hydrochloride

• ChemBase ID: 105536
• Molecular Formular: C18H29ClN2O4
• Molecular Mass: 372.88686
• Monoisotopic Mass: 372.1815851
• SMILES: Cl.CCCC(=O)Nc1cc(C(=O)C)c(OCC(O)CNC(C)C)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O.Cl
• InChI: InChI=1S/C18H28N2O4.ClH/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3;/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23);1H
• InChIKey: KTUFKADDDORSSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetyl-4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butanamide hydrochloride
• IUPAC Traditional name: acebutolol hydrochloride
• Synonyms: Acebutolol HCl; N-(3-Acetyl-4-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)butyramide hydrochloride; N-[3-Acetyl-4-(2 hydroxy-3-[isopropylamino]propoxy)phenyl]-butanamide; ACEBUTOLOL HYDROCHLORIDE; Acebutolol hydrochloride; 7-(β-D-Galactopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one; Acacetin 7-O-β-D-Galactopyranoside; N-(3-乙酰基-4-[2-羟基-3-(异丙胺基)丙氧基]苯基)丁酰胺; 醋丁洛尔 盐酸盐

Database IDs

• CAS Number: 34381-68-5; 80443-15-8
• EC Number: 251-980-3
• MDL Number: MFCD00078860; MFCD00599435
• PubChem SID: 24890799; 162092528
• PubChem CID: 441307

CALCULATED PROPERTIES

• Acid pKa: 13.912071
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6467636
• LogD (pH = 7.4): -0.5997952
• Log P: 1.5346816
• Molar Refractivity: 94.8692 cm^3
• Polarizability: 36.50459 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: ES5235000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Pharmacology Properties

• Target: Adrenergic Receptor

Product Information

• Purity: 95+%
• Grade: analytical standard, for drug analysis
• Salt Data: HCl

DETAILS

MP Biomedicals - 02191152

Hydrochloride

Toronto Research Chemicals - A123590

Acacetin-7-O-β-D-galactopyranoside, a natural flavonoid isolated from flower heads of Chrysanthemum morifolium, has been reported to inhibit the replication of HIV in H9 cells.

REFERENCES

• Hu, C., et al.: J. Nat. Prod., 57, 42 (1994)
• van Well, R., et al.: J. Carbohydr. Chem., 24, 463 (1994)
• Chee, C., et al.: Tetrahedr. Lett., 52, 3120 (1994)