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34381-68-5 molecular structure
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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 and InChIs

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

Cite this record

CBID:105536 http://www.chembase.cn/molecule-105536.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
34381-68-5
80443-15-8
EC Number
251-980-3
MDL Number
MFCD00599435
MFCD00078860
PubChem SID
24890799
162092528
PubChem CID
441307

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.912071  H Acceptors
H Donor LogD (pH = 5.5) -1.6467636 
LogD (pH = 7.4) -0.5997952  Log P 1.5346816 
Molar Refractivity 94.8692 cm3 Polarizability 36.50459 Å3
Polar Surface Area 87.66 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
141°C expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
ES5235000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Target
Adrenergic Receptor expand Show data source
Purity
95+% expand Show data source
Grade
analytical standard, for drug analysis expand Show data source
Salt Data
HCl expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals TRC TRC
MP Biomedicals - 02191152 external link
Hydrochloride
Toronto Research Chemicals - A123590 external link
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

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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