Introduction：Basic information about CAS 80876-01-3|1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydro, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
| Common Name | 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid |
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| CAS Number | 80876-01-3 | Molecular Weight | 430.53700 |
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| Density | 1.181g/cm3 | Boiling Point | 626ºC at 760 mmHg |
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| Molecular Formula | C24H34N2O5 | Melting Point | / |
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| MSDS | / | Flash Point | 332.4ºC |
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Names
| Name | 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid |
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Chemical & Physical Properties
| Density | 1.181g/cm3 |
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| Boiling Point | 626ºC at 760 mmHg |
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| Molecular Formula | C24H34N2O5 |
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| Molecular Weight | 430.53700 |
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| Flash Point | 332.4ºC |
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| Exact Mass | 430.24700 |
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| PSA | 95.94000 |
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| LogP | 3.10210 |
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| Index of Refraction | 1.549 |
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| InChIKey | VXFJYXUZANRPDJ-MQBSTWLZSA-N |
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| SMILES | CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21 |
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Toxicological Information
CHEMICAL IDENTIFICATION - RTECS NUMBER :
- NL6015180
- CHEMICAL NAME :
- 1H-Indole-2-carboxylic acid, octahydro-1-(2-((1-(ethoxycarbonyl)-3-phenylpropyl)am ino)-1- oxopropyl)-, (2S-(1(R*(R*)),2-alpha,3a-beta,7a-beta))-
- CAS REGISTRY NUMBER :
- 80876-01-3
- LAST UPDATED :
- 199306
- DATA ITEMS CITED :
- 5
- MOLECULAR FORMULA :
- C24-H34-N2-O5
- MOLECULAR WEIGHT :
- 430.60
HEALTH HAZARD DATAACUTE TOXICITY DATA - TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 2500 mg/kg
- TOXIC EFFECTS :
- Behavioral - altered sleep time (including change in righting reflex) Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia
- REFERENCE :
- NCDREP New Cardiovascular Drugs. (Raven Press, 1185 Ave. of the Americas, New York, NY 10036) 1985- Volume(issue)/page/year: 3,43,1985
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 150 mg/kg
- TOXIC EFFECTS :
- Behavioral - altered sleep time (including change in righting reflex) Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia
- REFERENCE :
- NCDREP New Cardiovascular Drugs. (Raven Press, 1185 Ave. of the Americas, New York, NY 10036) 1985- Volume(issue)/page/year: 3,43,1985
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 1800 mg/kg
- TOXIC EFFECTS :
- Behavioral - altered sleep time (including change in righting reflex) Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia
- REFERENCE :
- NCDREP New Cardiovascular Drugs. (Raven Press, 1185 Ave. of the Americas, New York, NY 10036) 1985- Volume(issue)/page/year: 3,43,1985
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 450 mg/kg
- TOXIC EFFECTS :
- Behavioral - altered sleep time (including change in righting reflex) Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia
- REFERENCE :
- NCDREP New Cardiovascular Drugs. (Raven Press, 1185 Ave. of the Americas, New York, NY 10036) 1985- Volume(issue)/page/year: 3,43,1985 ** OTHER MULTIPLE DOSE TOXICITY DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 18 gm/kg/30D-I
- TOXIC EFFECTS :
- Cardiac - changes in heart weight Blood - pigmented or nucleated red blood cells Blood - other changes
- REFERENCE :
- TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 82,104,1986
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