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75659-07-3 molecular structure
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2-hydroxy-5-[(1R)-1-hydroxy-2-{[(2R)-4-phenylbutan-2-yl]amino}ethyl]benzamide

ChemBase ID: 172149
Molecular Formular: C19H24N2O3
Molecular Mass: 328.40546
Monoisotopic Mass: 328.17869264
SMILES and InChIs

SMILES:
c1([C@H](CN[C@@H](CCc2ccccc2)C)O)cc(c(cc1)O)C(=O)N
Canonical SMILES:
C[C@H](CCc1ccccc1)NC[C@@H](c1ccc(c(c1)C(=O)N)O)O
InChI:
InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/t13-,18+/m1/s1
InChIKey:
SGUAFYQXFOLMHL-ACJLOTCBSA-N

Cite this record

CBID:172149 http://www.chembase.cn/molecule-172149.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-5-[(1R)-1-hydroxy-2-{[(2R)-4-phenylbutan-2-yl]amino}ethyl]benzamide
IUPAC Traditional name
2-hydroxy-5-[(1R)-1-hydroxy-2-{[(2R)-4-phenylbutan-2-yl]amino}ethyl]benzamide
Synonyms
2-Hydroxy-5-[(1R)-1-hydroxy-2-[[(1R)-1-methyl-3-phenylpropyl]amino]ethyl]benzamide
Dilevalol
Dilevalon
Levadil
Sch 19927
Unicard
(R,R)-Labetalol
CAS Number
75659-07-3
PubChem SID
164228059
PubChem CID
134044

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC L096500 external link Add to cart
PubChem 134044 external link
Data Source Data ID Price
TRC
L096500 external link Add to cart Please log in.
Data Source Data ID
PubChem 134044 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.049597  H Acceptors
H Donor LogD (pH = 5.5) -0.09246248 
LogD (pH = 7.4) 1.2584062  Log P 1.8865051 
Molar Refractivity 94.7152 cm3 Polarizability 36.471325 Å3
Polar Surface Area 95.58 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 - L096500 external link
(R,R)-Labetalol is a specific competitive antagonist at both α-and β-adrenergic receptor sites. (R,R)-Labetalol is used as an antihypertensive.

REFERENCES

REFERENCES

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  • • Sybertz, E.J., et al.: J. Pharmacol. Exp. Ther., 218, 435 (1981)
  • • Clifton, J.E., et al.: J. Med. Chem., 25, 670 (1981)
  • • Goa, K.L., et al.: Drugs, 37, 583 (1981)
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PATENTS

PATENTS

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INTERNET

INTERNET

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