기본 정보
- CAS
2444-37-3- 표준 SMILES
CSCC(=O)O- InChIKey
HGTBAIVLETUVCG-UHFFFAOYSA-N- 분자식
- C3H6O2S
- 평균 분자량
- 106.15 g/mol
- 단동위원소 질량
- 106.00885043
개요
(methylthio)acetic acid is a sulfur-containing carboxylic consisting of thioglycolic acid carrying an S-methyl substituent. It has a role as a xenobiotic metabolite. It is a monocarboxylic acid, a sulfur-containing carboxylic acid and a methyl sulfide. It is functionally related to a thioglycolic acid. It is a conjugate acid of a (methylthio)acetate.
이름 및 식별자
- 우선 이름
- (Methylthio)acetic acid
- IUPAC
- 2-methylsulfanylacetic acid
- 영어명
- (Methylthio)acetic acid
- 분자식
- C3H6O2S
- 분자량
- 106.14
이름 및 동의어
(Methylthio)acetic acid2444-37-32-methylsulfanylacetic acid(Methylsulfanyl)acetic acidUMV7E1UCUXNSC-263480CHEBI:47870DTXSID10179195ACETIC ACID, 2-(METHYLTHIO)-RefChem:406621DTXCID40101686219-483-6
이름 더 보기
NSC 2634803-Thiabutyric acidRARECHEM AL BO 01392-(methylthio)acetate(Methylthio)essigsureS-Methylthioglycolic acidS-Methylthioglycollic acid(Methylthio)aceticacid,98%
2-(methylthio)acetic acidAcetic acid, (methylthio)-2-(methylsulfanyl)acetic acid2-Methylthioacetic acidMFCD00075444methylsulfenylacetic acidmethylmercaptoacetic acid(Methylmercapto)acetic acid
데이터베이스 식별자
- CAS
2444-37-3- PubChem CID
- 75551
- DTXSID
DTXSID10179195- ChEBI
CHEBI:47870- UNII
- UMV7E1UCUX
- EC Number
물성
구조 계산 물성
- XLogP
- 0.5
- 극성 표면적
- 62.6 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 6
- 형식 전하
- 0
- 복잡도
- 52.8
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
물리화학적 성질
- 녹는점
- 13 · 13-14 °C(lit.)
- 끓는 점
- 130 · 130-131 °C27 mm Hg(lit.)
- 밀도
- 1.219 g/mL · 1.219 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.495(lit.)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 물리적 상태
- 액체
- 산도 계수 (pKa)
- 3.66 · 3.66(at 25℃)
- Specific Gravity
- 1.2241 · 1.2241.219
- 색상
- 무색~담황색 투명
- BRN
- 1740201 · 1740201
- InChI
- 1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)
- InChIKey
- HGTBAIVLETUVCG-UHFFFAOYSA-N
- SMILES
- CSCC(O)=O
- LogP
- 0.655 · 0.655 (est)
화학적 성질
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- ridadr
- UN 3334
- HS 번호
- 29309090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 위험 등급
- IRRITANT
- 위험 참고 사항
- Irritant/Stench
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
응용 분야
용도(Methylthio)acetic acid may be used in the synthesis of (5S,6S,8S)-8-acetoxy-6-(3,4-methylenedioxyphenyl)-1-[(methylthio)-acetyl]-1-azaspiro[4.4]nonane.
일반 설명Formation of complexes of methyl thioacetate and copper(II) has been investigated. (Methylthio)acetic acid is an irreversible inhibitor of sarcosine oxidase and is effective in preventing the complete enzyme inactivation during modification.
상·하류 제품 정보
상류 원료
하류 제품
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