基本情報
- 標準SMILES
CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CCN(CC)CCOC(=O)c1ccc(N)cc1.O- InChIKey
KZDCMKVLEYCGQX-UDPGNSCCSA-N- 分子式
- C29H40N4O7S
- 平均分子量
- 588.7 g/mol
- 単同位体質量
- 588.26177062
名称と識別子
- 優先名称
- 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-((phenylacetyl)amino)-(2S,5R,6R)-, compd. with 2-(diethylamino)ethyl 4-aminobenzoate, hydrate (1:1:1)
- IUPAC
- 2-(diethylamino)ethyl 4-aminobenzoate;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrate
- 現地名
- プロカインペニシリンG水和物
- 英語名
- Procaine penicilline G hydrate
- 分子式
- C29H38N4O6S
- 分子量
- 570.71
名称と別名
名称をさらに表示
データベース識別子
- CAS
6130-64-9- PubChem CID
- 22502
- DTXSID
DTXSID40210207- ChEMBL
CHEMBL1200936- UNII
- 17R794ESYN
- EC Number
- 612-112-2
物性
構造計算による物性
- 極性表面積
- 169 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 10
- 回転可能結合数
- 11
- 重原子数
- 41
- 形式電荷
- 0
- 複雑度
- 752
物理化学的性質
- 融点
- 106 · 106-110° (with decompn)
- 比重(密度)
- 1.255 · 1.255-1.256
- 貯蔵温度
- Refrigerator
- 溶解性
- 水に溶けにくく、エタノールに溶けにくい(96%)。
- 外見
- Solid
- 色
- ホワイトからオフホワイト
- 主な用途
- 医薬品(低分子化合物)
- InChIKey
- WHRVRSCEWKLAHX-RLWRCNEPNA-N
- SMILES
- C(C1C=CC(N)=CC=1)(=O)OCCN(CC)CC.C([C@H]1C(S[C@]2([H])[C@H](NC(=O)CC3C=CC=CC=3)C(=O)N12)(C)C)(=O)O |&1:18,21,23,r|
- CAS データベース
- 6130 · 6130-64-9(CAS DataBase Reference)
化学的性質
化学的特性White Solid
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 0.6% (1 of 156) of reports.
Danger
H317 (99.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 156 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Other Safety Information
IMAP assessments - 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- [2S-(2.alpha.,5.alpha.,6.beta.)]-, compound with 2-(diethylamino)ethyl 4-aminobenzoate (1:1), monohydrate: Environment tier I assessment
毒性情報
Adverse Effects
Many of the most harmful adverse effects of procaine penicillin occur in the setting of inadvertent intravascular administration. These include cardiac conduction disturbance and neurologic sequelae, including tonic-clonic seizure, as well as permanent neurovascular damage in the form of conditions such as transverse myelitis and gangrene requiring digital and even proximal extremity amputation. Other adverse events noted have included necrosis and sloughing at the injection site and transient psychiatric disturbance. The latter is most often observed when administering very high doses, such as 4.8 million IM units. A syndrome related to procaine known as Hoigne syndrome has been described to include confusion, combativeness, seizures, anxiety, and a sense of impending death. Hoigne syndrome symptoms last 15 to 30 minutes with resolution as the natural course. Treatment centers on symptomatic control.
安全データ
- wgk
- WGK 1
- rtecs
- XH9450000
- 毒性
- LD50 s.c. in mice: 2.3 g/kg (Soehring)
- hs_code
- 2941102000
- risk_code
- 42/43
- hazard_code
- Xn
- safety_code
- 36
- Hazard Classifications
- Skin Sens. 1
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
使用Procaine penicilline G hydrate is a composed of the β-lactam antibiotic of Penicillin G and the sodium channel blocker Procaine. As an antibiotic, Penicillin G is noted to posses effectiveness mainly against gram-positive organisms. Procaine Penicillin G is used a growth stimulant for poultry.
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