기본 정보
- 표준 SMILES
O=C(O)CC(=O)C(=O)O- InChIKey
KHPXUQMNIQBQEV-UHFFFAOYSA-N- 분자식
- C4H4O5
- 평균 분자량
- 132.07 g/mol
- 단동위원소 질량
- 132.00587323
개요
Oxaloacetic acid is an oxodicarboxylic acid that is succinic acid bearing a single oxo group. It has a role as a geroprotector and a metabolite. It is an oxo dicarboxylic acid and a C4-dicarboxylic acid. It is functionally related to a succinic acid. It is a conjugate acid of an oxaloacetate(2-).
이름 및 식별자
- 우선 이름
- Oxaloacetic Acid
- IUPAC
- 2-oxobutanedioic acid
- 현지명
- 옥살아세트산
- 영어명
- Oxaloacetic acid
- 분자식
- C4H4O5
- 분자량
- 132.07
이름 및 동의어
oxalacetic acidoxaloacetic acid328-42-72-Oxobutanedioic acidoxaloacetateKetosuccinic acidOxosuccinic acid2-Ketosuccinic acidButanedioic acid, oxo-Bioepg2-oxo-butanedioic acidketo-oxaloacetate
이름 더 보기
옥살아세트산옥살아세트산(OXALACETICACID)2-OXOSUCCINIC ACIDOAAOXOBUTANEDIOIC ACIDoxalaceticNSC 77688NSC 2842052-OXOSUCCINICOXLACETIC ACID
DTXSID8021646NSC-776882F399MM81JDTXCID901646CHEBI:30744Acid, OxalaceticAcid, Oxaloacetic2 Ketosuccinic Acid
데이터베이스 식별자
- CAS
328-42-7- PubChem CID
- 970
- DTXSID
DTXSID8021646- ChEMBL
CHEMBL1794791- ChEBI
CHEBI:30744- UNII
- 2F399MM81J
- EC Number
- 206-329-8
- Nikkaji
- J5.675H
물성
구조 계산 물성
- XLogP
- -0.6
- 극성 표면적
- 91.7 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 158
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Organic Acids
DrugsPharmaceuticals -> Listed in ZINC15
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]
Solubility134 mg/mL
Melting Point161 °C
Physical Description
Off-white powder; [Alfa Aesar MSDS]
Solid
Collision Cross Section139.45 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]
물리화학적 성질
- 녹는점
- 161 °C · 161 °C (dec.)(lit.)
- 끓는 점
- 163.94 °C · 163.94°C (rough estimate)
- 밀도
- 1.3067 · 1.3067 (rough estimate)
- 증기압
- 0.003 Pa · 0.003Pa at 20℃
- 굴절률
- 1.4 · 1.4000 (estimate)
- 인화점
- 88 °C · 88°C
- 저장 조건
- -20 °C · -20°C
- 용해도
- 2 O: · H2O: 100 mg/mL
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 2.22 · 2.22(at 25℃)
- 색상
- 흰색에서 황백색까지
- 수소이온지수(pH)
- 3.05 · 3.05(1 mM solution);2.29(10 mM solution);1.68(100 mM solution)
- 생물학적 소스
- synthetic (organic)
- 수용성
- 녹는
- Merck
- 14 · 14,6909
- BRN
- 1705475 · 1705475
- 안정성
- 안정적인. 강한 산화제와 호환되지 않습니다. 냉장보관하세요.
- InChI
- 1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)
- InChIKey
- KHPXUQMNIQBQEV-UHFFFAOYSA-N
- SMILES
- OC(=O)CC(=O)C(O)=O
- LogP
- -1.04 at · -1.04 at 20℃
- NIST
- Oxalacetic acid(328-42-7)
- EPA
- Oxalacetic acetic (328-42-7)
화학적 성질
off-white crystals
안전 및 규제
GHS 분류
GHS Classification
Danger
H314 (88.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P321, P337+P317, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 61 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Butanedioic acid, oxo-
Status: Active Update: 14-04-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/22927
Butanedioic acid, oxo-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryCauses convulsions in acute intraperitoneal studies of mice; [RTECS] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS] See Oxalic acid and Acetic acid.
Hazard Classes and CategoriesSkin Corr. 1B (88.5%)
독성 정보
Adverse EffectsDermatotoxin - Skin burns.
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3261 8/PG 2
- HS 번호
- 29183000
- risk_code
- 34
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- 포장분류
- II
- 위험 등급
- 8
- 기존화학 물질
- KE-27566
- Hazard Classifications
- Eye Irrit. 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Tissue LocationsLiver
Cellular LocationsMitochondria
Metabolite Pathways2-Hydroxyglutric Aciduria (D And L Form)
용도 및 제조
General Manufacturing InformationButanedioic acid, 2-oxo-: ACTIVE
응용 분야
개요Oxaloacetic acid, also known as oxalacetic acid, is is an α-keto acid and a key component of cellular metabolism in its conjugate base form, oxaloacetate. Oxaloacetate reacts with acetyl-coenzyme A (acetyl-CoA; ) and water to form citrate in the first step of the citric acid cycle and is regenerated by oxidation of L-malate in the final step. It is an intermediate in gluconeogenesis that is formed in mitochondria via carboxylation of pyruvate and subsequently decarboxylated and phosphorylated to form phosphoenolpyruvate. It can be converted to aspartate via addition of an amino group from glutamate. Oxaloacetate (30 μmol/min per 100 g for 30 minutes, i.v.) reduces blood glutamate levels, severity of neurological dysfunction, and brain edema in a rat model of closed head injury.
용도Oxaloacetic acid is a substrate for malate dehydrogenase and oxaloacetate decarboxylase. It is an inhibitor of succinic dehydrogenase. It is four carbon dicarboxylic acid that is an intermediate in the citric acid cycle and glucogenesis.
일반 설명Oxaloacetic acid is a dicarboxylic acid. It is an intermediate in the citric acid cycle. It is highly soluble in water and is present ubiquitously. It is produced in the mitochondria by the action of pyruvate carboxylase on pyruvate. Breakdown products of oxaloacetate includes malate, pyruvate and aspartic acid.
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추가 설명
정의ChEBI: Oxaloacetic acid is an oxodicarboxylic acid that is succinic acid bearing a single oxo group. It has a role as a metabolite and a geroprotector. It is an oxo dicarboxylic acid and a C4-dicarboxylic acid. It is functionally related to a succinic acid. It is a conjugate acid of an oxaloacetate(2-).
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