기본 정보
- 표준 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- 분자식
- C29H40N4O7S
- 평균 분자량
- 588.7 g/mol
- 단동위원소 질량
- 588.26177062
이름 및 식별자
- 우선 이름
- 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
- 현지명
- 페니실린 G 프로카인 모노수화물
- 영어명
- Procaine penicilline G hydrate
- 분자식
- C29H38N4O6S
- 분자량
- 570.71
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
6130-64-9- PubChem CID
- 22502
- DTXSID
DTXSID40210207- ChEMBL
CHEMBL1200936- UNII
- 17R794ESYN
- EC Number
- 612-112-2
물성
구조 계산 물성
- 극성 표면적
- 169 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 41
- 형식 전하
- 0
- 복잡도
- 752
물리화학적 성질
- 녹는점
- 106 · 106-110° (with decompn)
- 밀도
- 1.255 · 1.255-1.256
- 저장 조건
- Refrigerator
- 용해도
- 물에는 약간 용해되고, 에탄올에는 거의 용해되지 않습니다(96%).
- 물리적 상태
- Solid
- 색상
- 흰색에서 황백색까지
- 주요 응용
- 의약품(소분자)
- 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|
화학적 성질
White Solid
안전 및 규제
GHS 분류
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.
유해성 정보
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
독성 정보
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.
안전 데이터
- wgk
- WGK 1
- rtecs
- XH9450000
- 독성
- LD50 s.c. in mice: 2.3 g/kg (Soehring)
- HS 번호
- 2941102000
- risk_code
- 42/43
- hazard_code
- Xn
- safety_code
- 36
- Hazard Classifications
- Skin Sens. 1
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도Procaine 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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