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86541-78-8 molecular structure
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(2R)-2-{[(3S)-1-(carboxymethyl)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]amino}-4-phenylbutanoic acid

ChemBase ID: 161123
Molecular Formular: C22H24N2O5
Molecular Mass: 396.43636
Monoisotopic Mass: 396.16852188
SMILES and InChIs

SMILES:
C1[C@@H](C(=O)N(c2c(C1)cccc2)CC(=O)O)N[C@H](CCc1ccccc1)C(=O)O
Canonical SMILES:
OC(=O)CN1C(=O)[C@H](CCc2c1cccc2)N[C@@H](C(=O)O)CCc1ccccc1
InChI:
InChI=1S/C22H24N2O5/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)/t17-,18+/m0/s1
InChIKey:
MADRIHWFJGRSBP-ZWKOTPCHSA-N

Cite this record

CBID:161123 http://www.chembase.cn/molecule-161123.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{[(3S)-1-(carboxymethyl)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]amino}-4-phenylbutanoic acid
IUPAC Traditional name
(2R)-2-{[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino}-4-phenylbutanoic acid
Synonyms
(3S)-3-[[(1S)-1-Carboxy-3-phenylpropyl]amino]-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepine-1-acetic Acid
Benazeprilat
CAS Number
86541-78-8
PubChem SID
162255258
PubChem CID
63001

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B119760 external link Add to cart
PubChem 63001 external link
Data Source Data ID Price
TRC
B119760 external link Add to cart Please log in.
Data Source Data ID
PubChem 63001 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0840318  H Acceptors
H Donor LogD (pH = 5.5) -1.0197214 
LogD (pH = 7.4) -2.7792194  Log P 0.15017611 
Molar Refractivity 105.7102 cm3 Polarizability 41.37309 Å3
Polar Surface Area 106.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dimethyl Sulfoxide expand Show data source
Apperance
White Solid expand Show data source
Melting Point
254-256°C expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B119760 external link
A metabolite of Benazepril, which is used as an antihypertensive.

REFERENCES

REFERENCES

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  • • Kitagawa, H., et al.: J. Vet. Med. Sci., 65, 701 (2003)
  • • Toutain, P., et al.: J. Vet. Pharmacol. Ther., 27, 515 (2003)
  • • Wang, X., et al.: J. Pharm. Biomed. Anal., 44, 224 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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