기본 정보
- 표준 SMILES
O=C(O)C(=O)CBr- InChIKey
PRRZDZJYSJLDBS-UHFFFAOYSA-N- 분자식
- C3H3BrO3
- 평균 분자량
- 166.96 g/mol
- 단동위원소 질량
- 165.92655606
개요
3-bromopyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is replaced by bromine. Synthetic brominated derivative and structural analog of pyruvic acid. Highly reactive alkylating agent. Anti-cancer drug. It has a role as an alkylating agent and an antineoplastic agent. It is a 2-oxo monocarboxylic acid and an organobromine compound. It is functionally related to a pyruvic acid. It is a conjugate acid of a 3-bromopyruvate.
이름 및 식별자
- 우선 이름
- Bromopyruvic Acid
- IUPAC
- 3-bromo-2-oxopropanoic acid
- 영어명
- 3-Bromopyruvic acid
- 분자식
- C3H3BrO3
- 분자량
- 166.96
이름 및 동의어
bromopyruvic acid3-bromopyruvic acid1113-59-33-bromo-2-oxopropanoic acidbromopyruvate3-Bromo-2-oxopropionic acid63JMV04GRKDTXSID7040940NSC-11731NSC-62343CHEBI:1314613-BrPA cpd
이름 더 보기
2-Oxo-3-bromopropanoic acidbeta-bromopyruvicacidNSC 11731NSC 62343
RefChem:499406DTXCID5020940214-206-53-bromopyruvatePyruvic acid, bromo-Propanoic acid, 3-bromo-2-oxo-3-bromopyruvicacidMFCD00002587
데이터베이스 식별자
- CAS
1113-59-3- PubChem CID
- 70684
- DTXSID
DTXSID7040940- ChEMBL
CHEMBL177837- ChEBI
CHEBI:131461- UNII
- 63JMV04GRK
- EC Number
- 214-206-5
- Nikkaji
- J138.327B
물성
구조 계산 물성
- XLogP
- 0.5
- 극성 표면적
- 54.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 7
- 형식 전하
- 0
- 복잡도
- 98.4
물리화학적 성질
- 녹는점
- 77 · 77-82 °C
- 끓는 점
- 223.4 · 223.4±23.0 °C(Predicted)
- 밀도
- 1.7314 · 1.7314 (rough estimate)
- 굴절률
- 1.465 · 1.4650 (estimate)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 1 g/10mL, · 물: 용해성1g/10mL, 투명, 무색
- 물리적 상태
- 백색 결정성 고체
- 산도 계수 (pKa)
- 1.84 · 1.84±0.54(Predicted)
- 색상
- 흰색에서 거의 흰색
- 수용성
- 물, 디메틸 설폭사이드, 에틸 아세테이트 및 물에 용해됩니다.
- BRN
- 1746786 · 1746786
- InChI
- InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)
- InChIKey
- PRRZDZJYSJLDBS-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C(=O)CBr
- EPA
- 3 · Propanoic acid, 3-bromo-2-oxo- (1113-59-3)
화학적 성질
Off-white solid
안전 및 규제
GHS 분류
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesSkin Corr. 1B (100%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- UZ0840000
- ridadr
- UN 3261 8/PG 2
- HS 번호
- 29183000
- risk_code
- 34-20/21/22
- hazard_code
- C
- safety_code
- 26-36/37/39-45-27
- 포장분류
- II
- 위험 등급
- 8
- F 고인화성물질
- 19-21
- 위험 참고 사항
- Corrosive
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1B
- 스토리지 클래스
- 8A - Combustible corrosive hazardous materials
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Analogs of those substrates or compounds which bind naturally at the active sites of proteins, enzymes, antibodies, steroids, or physiological receptors. These analogs form a stable covalent bond at the binding site, thereby acting as inhibitors of the proteins or steroids.
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
용도 및 제조
General Manufacturing InformationPropanoic acid, 3-bromo-2-oxo-: ACTIVE
응용 분야
용도Bromopyruvic Acid is a synthetic brominated derivative of pyruvic acid. Bromopyruvic Acid maybe a potential treatment for certain types of cancer as it has shown to be effective at eliminating aggress ive liver tumors.
일반 설명Bromopyruvic acid is an affinity label for cysteine residues. It acts as cross-linker between nucleic acids and proteins. Kinetics of inactivation of pancreatic ribonuclease A by bromopyruvic acid has been investigated.
제조 방법
Synthesis method of 3-bromopyruvic acid: add a little concentrated sulfuric acid and solvent dichloromethane to pyruvic acid in a reaction flask, add bromine dropwise for about 3.5h and stir, a white precipitate is produced, then continue to stir for 1h, dilute with cyclohexane and petroleum ether, then cool the reaction mixture to get crystals, filter, wash with petroleum ether and dry to get the finished product of 3-bromopyruvic acid.
상·하류 제품 정보
상류 원료
하류 제품
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추가 설명
정의ChEBI: 3-bromopyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is replaced by bromine. Synthetic brominated derivative and structural analog of pyruvic acid. Highly reactive alkylating agent. Anti-cancer drug It has a role as an alkylating agent and an antineoplastic agent. It is a 2-oxo monocarboxylic acid and an organobromine compound. It derives from a pyruvic acid. It is a conjugate acid of a 3-bromopyruvate.
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