Methyl-d3-malonic acid
기본 정보
- CAS
42522-59-8- 표준 SMILES
[2H]C([2H])([2H])C(C(=O)O)C(=O)O- InChIKey
ZIYVHBGGAOATLY-FIBGUPNXSA-N- 분자식
- C4H6O4
- 평균 분자량
- 121.11 g/mol
- 단동위원소 질량
- 121.04543891
이름 및 식별자
- 우선 이름
- Methyl-d3-malonic acid
- IUPAC
- 2-(trideuteriomethyl)propanedioic acid
- 영어명
- Methyl-d3-malonic acid
- 분자식
- C4H3D3O4
- 분자량
- 121.11
이름 및 동의어
Methyl-d3-malonic acid42522-59-8DTXSID10445266RefChem:356967DTXCID10396087686-010-1Methylmalonic Acid-d32-(trideuteriomethyl)propanedioic acidorb2281058SCHEMBL13620872-(?H?)methylpropanedioic acidMETHYL (D3)MALONIC ACID
이름 더 보기
NSC 2520-d3Isosuccinic Acid-d3D3-Methylmalonic AcidMethyl-d?-malonic acid[2H3]-Methylmalonic Acid2-(methyl-d3)malonic acidMethyl-d3-propanedioic Acid2-Methylpropanedioic acid D3
TMIH-0037(~2~H_3_)Methylpropanedioic acidMFCD00144783MSK001624HY-103395SMSK001624-100MMethyl-d3-malonic acid, 98 atom % DMSK001624-1000M
데이터베이스 식별자
- CAS
42522-59-8- PubChem CID
- 10820511
- DTXSID
DTXSID10445266- EC Number
- 686-010-1
- Nikkaji
- J2.068.014H
물성
구조 계산 물성
- XLogP
- 0.1
- 극성 표면적
- 74.6 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 103
물리화학적 성질
- 녹는점
- 134 · 134-136 °C(lit.)
- 끓는 점
- 334.402 · 334.402±25.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.403 · 1.403±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 인화점
- 2 °C · 2 °C
- 저장 조건
- -20 °C · -20°C
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 2.971 · 2.971±0.34(predicted)
- 색상
- 흰색에서 황백색까지
- InChI
- 1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/i1D3
- InChIKey
- ZIYVHBGGAOATLY-FIBGUPNXSA-N
- SMILES
- [2H]C([2H])([2H])C(C(O)=O)C(O)=O
- CAS Number Unlabeled
- 516 · 516-05-2
화학적 성질
White to Off-White Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (97.4%)
안전 데이터
- wgk
- 3
- ridadr
- UN 1648 3 / PGII
- risk_code
- 20/22-36/37/38-36-20/21/22-11
- hazard_code
- Xn,F
- safety_code
- 26-36-36/37-16
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도Methyl-d3-malonic acid is an isotope labelled derivative of Methylmalonic Acid (M318860), binds with coenzyme A to form methylmalonyl-CoA, also a metabolic intermediate transformed to succinic acid (SA) by a vitamin B12-depend ent catalytic step, and is broadly used as a clinical biomarker of functional vitamin B12 status.
일반 설명Methylmalonic acid, a malonic acid derivative, is a vital intermediate in the metabolism of fat and proteins and plays a key role in energy metabolism. Elevated methylmalonic acid levels can be caused by an inborn error of metabolism leading to methylmalonic aciduria or indicate early vitamin B<sub>12</sub> deficiency. This internal standard is suitable for quantitation of methylmalonic acid levels by LC/MS or GC/MS in newborn screening and clinical testing applications to test for methylmalonic acidemia and diagnose vitamin B<sub>12</sub> deficiency.
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