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331947-44-5 molecular structure
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N-{4-[(5S)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl]-3-methylphenyl}-2-methylbenzamide

ChemBase ID: 178727
Molecular Formular: C26H25ClN2O3
Molecular Mass: 448.9413
Monoisotopic Mass: 448.15537035
SMILES and InChIs

SMILES:
c1(ccccc1C)C(=O)Nc1ccc(c(c1)C)C(=O)N1CCC[C@@H](c2c1ccc(c2)Cl)O
Canonical SMILES:
Clc1ccc2c(c1)[C@@H](O)CCCN2C(=O)c1ccc(cc1C)NC(=O)c1ccccc1C
InChI:
InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)/t24-/m0/s1
InChIKey:
GYHCTFXIZSNGJT-DEOSSOPVSA-N

Cite this record

CBID:178727 http://www.chembase.cn/molecule-178727.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{4-[(5S)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl]-3-methylphenyl}-2-methylbenzamide
IUPAC Traditional name
N-{4-[(5S)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl}-2-methylbenzamide
Synonyms
N-[4-[[(5S)-7-Chloro-2,3,4,5-tetrahydro-5-hydroxy-1H-1-benzazepin-1-yl]carbonyl]-3-methylphenyl]-2-methylbenzamide
(S)-(-)-OPC 41061
(S)-(-)-Tolvaptan
CAS Number
331947-44-5
PubChem SID
164234637
PubChem CID
10789661

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T536645 external link Add to cart
PubChem 10789661 external link
Data Source Data ID Price
TRC
T536645 external link Add to cart Please log in.
Data Source Data ID
PubChem 10789661 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.755283  H Acceptors
H Donor LogD (pH = 5.5) 5.3501835 
LogD (pH = 7.4) 5.3501654  Log P 5.3501835 
Molar Refractivity 129.1552 cm3 Polarizability 48.183975 Å3
Polar Surface Area 69.64 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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 - T536645 external link
An enantiomer of Tolvaptan. It is a selective, competitive arginine vasopressin V2 receptor antagonist used to treat hyponatremia (low blood sodium levels) associated with congestive heart failure, cirrhosis, and the syndrome of inappropriate antidiuretic

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Paterna, S., et al.: Eur. J. Heart Fail, 2, 305 (2000)
  • • Udelson, J., et al.: Circulation, 104, 2417 (2000)
  • • Goldsmith, S., et al.: J. Am. Coll Cardiol., 46, 1785 (2000)
  • • Schrier, R., et al.: N. Engl. J. Med., 355, 2099 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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