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96480-91-0 molecular structure
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N-[3-acetyl-4-(2,3-dihydroxypropoxy)phenyl]butanamide

ChemBase ID: 166308
Molecular Formular: C15H21NO5
Molecular Mass: 295.33094
Monoisotopic Mass: 295.14197278
SMILES and InChIs

SMILES:
c1c(ccc(c1C(=O)C)OCC(CO)O)NC(=O)CCC
Canonical SMILES:
CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CO)O
InChI:
InChI=1S/C15H21NO5/c1-3-4-15(20)16-11-5-6-14(13(7-11)10(2)18)21-9-12(19)8-17/h5-7,12,17,19H,3-4,8-9H2,1-2H3,(H,16,20)
InChIKey:
WTQWBNBPVIGMBS-UHFFFAOYSA-N

Cite this record

CBID:166308 http://www.chembase.cn/molecule-166308.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[3-acetyl-4-(2,3-dihydroxypropoxy)phenyl]butanamide
IUPAC Traditional name
N-[3-acetyl-4-(2,3-dihydroxypropoxy)phenyl]butanamide
Synonyms
N-[3-Acetyl-4-[(2RS)-2,3-dihydroxypropoxy]phenyl]butanamide
(+/-)-N-[3-Acetyl-4-(2,3-dihydroxypropoxy)phenyl]butanamide
rac Des(isopropylamino) Acebutolol Diol
CAS Number
96480-91-0
PubChem SID
162260441
PubChem CID
13914680

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D290140 external link Add to cart
PubChem 13914680 external link
Data Source Data ID Price
TRC
D290140 external link Add to cart Please log in.
Data Source Data ID
PubChem 13914680 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.555481  H Acceptors
H Donor LogD (pH = 5.5) 0.43559998 
LogD (pH = 7.4) 0.43559968  Log P 0.43559998 
Molar Refractivity 79.2697 cm3 Polarizability 30.115202 Å3
Polar Surface Area 95.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D290140 external link
Acebutolol (A123800) impurity.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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