基本情報
- CAS
77-15-6- 標準SMILES
CCOC(=O)C1(c2ccccc2)CCCN(C)CC1- InChIKey
WGJHHMKQBWSQIY-UHFFFAOYSA-N- 分子式
- C16H23NO2
- 平均分子量
- 261.36 g/mol
- 単同位体質量
- 261.17287898
概要
Ethoheptazine is a member of azepanes.
名称と識別子
- 優先名称
- Ethoheptazine
- IUPAC
- ethyl 1-methyl-4-phenylazepane-4-carboxylate
- 現地名
- ヘキサヒドロ-1-メチル-4-フェニル-1H-アゼピン-4-カルボン酸エチル
- 英語名
- ethoheptazine
- 分子式
- C16H23NO2
- 分子量
- 261.363
名称と別名
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
名称をさらに表示
エトヘプタジン4-エトキシカルボニル-1-メチル-4-フェニルヘキサヒドロ-1H-アゼピンアエトヘプタジンエチルヘプタジンヘキサヒドロ-1-メチル-4-フェニル-1H-アゼピン-4-カルボン酸エチルエチル 1-メチル-4-フェニルアゼパン-4-カルボキシラート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
物性
構造計算による物性
- XLogP
- 2.8
- 極性表面積
- 29.5 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 4
- 重原子数
- 19
- 形式電荷
- 0
- 複雑度
- 299
実験および物理化学的性質
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/
物理化学的性質
- 融点
- 25 °C · 25°C
- 沸点
- 1 · bp1 133-134°; bp0.5 127-129°; bp0.3 128-130°
- 比重(密度)
- 426 · d426 1.038
- 屈折率
- 26 · nD26 1.5210; nD28 1.5220
- 酸解離定数(Pka)
- 8.45 · pKa 8.45 (Uncertain)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
毒性情報
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.
安全データ
- 有毒物質データの
- 77-15-6(Hazardous Substances Data)
化学と産業
用途と製造
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
応用分野
使用Medicine (analgesic).
上流・下流製品情報
上流原料
サプライヤー3 社
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