Basic information
- CAS
77-15-6- Standard SMILES
CCOC(=O)C1(c2ccccc2)CCCN(C)CC1- InChIKey
WGJHHMKQBWSQIY-UHFFFAOYSA-N- Molecular formula
- C16H23NO2
- Average molar mass
- 261.36 g/mol
- Monoisotopic mass
- 261.17287898
Overview
Ethoheptazine is a member of azepanes.
Names & identifiers
- Preferred name
- Ethoheptazine
- IUPAC
- ethyl 1-methyl-4-phenylazepane-4-carboxylate
- English name
- ethoheptazine
- Molecular formula
- C16H23NO2
- Molecular weight
- 261.363
Names & synonyms
ETHOHEPTAZINE77-15-6ethyl 1-methyl-4-phenylazepane-4-carboxylateAethoheptazinEthyl heptazineZactaneEthoheptazinumEtoheptazinaWY 4014-Carbethoxy-1-methyl-4-phenylazacycloheptane1-Methyl-4-carbethoxy-4-phenylhexamethylenimine4-Carbethoxy-1-methyl-4-phenylhexamethylenimine
Show more names
Wy-401WGJHHMKQBWSQIY-UHFFFAOYSA-N4-Ethoxycarbonyl-1-methyl-4-phenylhexahydro-1H-azepineHexahydro-1-methyl-4-phenyl-1H-azepine-4-carboxylic acid ethyl1H-Azepine-4-carboxylicacid, hexahydro-1-methyl-4-phenyl-, ethyl ester
1-Methyl-4-carbethoxy-4-phenylhexamethyleneimine3A4G3A848U1H-Azepine-4-carboxylic acid, hexahydro-1-methyl-4-phenyl-, ethyl esterEthyl hexahydro-1-methyl-4-phenyl-azepine-4-carboxylateHexahydro-1-methyl-4-phenyl-4-azepinecarboxylic acid ethyl esterAzepine-4-carboxylic acid, hexahydro-1-methyl-4-phenyl-, ethyl esterDTXSID7023017RefChem:592707
Database identifiers
- CAS
77-15-6
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 299
Experimental & physicochemical properties
Density1.038 @ 26 °C/4 °C
Color/FormLIQUID
Human DrugsPharmaceuticals
Boiling Point127-129 °C/0.5 MM HG
Melting Point122-124
Refractive IndexINDEX OF REFRACTION: 1.5210 @ 26 °C/D; 1.5220 @ 28 °C/D
Other Experimental Properties
PH (1 IN 100 SOLN) BETWEEN 3.5 & 4.5; MELTS WITHIN A 3 DEG RANGE BETWEEN 135 DEG & 145 °C /CITRATE/
RECRYSTALLIZED FORM ETHYL ACETATE + ETHER; MP 151-153 °C /HCL/
CRYSTALS FROM ETHER /METHOBROMIDE/
Physicochemical properties
- Melting point
- 25 °C · 25°C
- Boiling point
- 1 · bp1 133-134°; bp0.5 127-129°; bp0.3 128-130°
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Toxicology
Human Toxicity Excerpts
NAUSEA, VOMITING, EPIGASTRIC DISTRESS, DIZZINESS, & PRURITUS HAVE BEEN OBSERVED.
...EFFECTS THAT MAY OCCUR AFTER THERAPEUTIC DOSES...INCL DIZZINESS, SWEATING, EUPHORIA, DRY MOUTH, NAUSEA, VOMITING, WEAKNESS, VISUAL DISTURBANCES, PALPITATION, DYSPHORIA, SYNCOPE & SEDATION. INCIDENCE & SEVERITY OF THESE RESPONSES ARE GREATER IN AMBULATORY PT THAN.../BED PT/. /MEPERIDINE/
OVERALL INCIDENCE OF INDIVIDUAL SIDE EFFECTS IS QUITE SIMILAR TO THAT OBSERVED AFTER EQUIANALGESIC DOSES OF MORPHINE, EXCEPT THAT CONSTIPATION & URINARY RETENTION DO NOT OCCUR AS FREQUENTLY AFTER MEPERIDINE. /MEPERIDINE/
IN ADDICTS TOLERANT TO DEPRESSANT EFFECTS OF MEPERIDINE, LARGE DOSES REPEATED @ SHORT INTERVALS PRODUCE TREMORS, MUSCLE TWITCHES, DILATED PUPILS, HYPERACTIVE REFLEXES, & CONVULSIONS. /MEPERIDINE/
For more Human Toxicity Excerpts (Complete) data for ETHOHEPTAZINE (7 total), please visit the HSDB record page.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
- Hazardous Substances Data
- 77-15-6(Hazardous Substances Data)
Chemistry & industry
Uses & manufacturing
UsesMEDICATION
Methods of Manufacturing
PREPD IN SEVERAL STEPS FROM 2-PHENYL-4-DIMETHYLAMINOBUTYRONITRILE AS A STARTING MATERIAL, THE FINAL STEP BEING THE HYDROLYSIS & ESTERIFICATION OF 1-METHYL-4-PHENYL-4-CYANOAZACYCLOHEPTANE: DIAMOND ET AL, J ORG CHEM 22, 399 (1957); DIAMOND, BRUCE, US PATENT 2,666,050 (1954 TO AM HOME PROD).
Formulations/Preparations
AVAILABLE AS ETHOHEPTAZINE CITRATE IN 75 MG TABLETS. ALSO GENERALLY AVAILABLE IN MULTIPLE LAYERED TABLETS AS ZACTIRIN (CONTAINING 75 MG ETHOHEPTAZINE & 325 MG ASPIRIN), & ZACTIRIN COMPD-100 (CONTAINING 100 MG ETHOHEPTAZINE, 227 MG ASPIRIN, 162 MG PHENACETIN, & 32.4 MG CAFFEINE).
Use ClassificationPharmaceuticals
Applications
UsesMedicine (analgesic).
Upstream & downstream products
Upstream raw materials
Suppliers3 total
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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