기본 정보
- 표준 SMILES
Cc1c[nH]c(=S)[nH]c1=O- InChIKey
ZLAQATDNGLKIEV-UHFFFAOYSA-N- 분자식
- C5H6N2OS
- 평균 분자량
- 142.18 g/mol
- 단동위원소 질량
- 142.02008381
개요
5-methyl-2-thiouracil is a white crystalline solid. (NTP, 1992)
이름 및 식별자
- 우선 이름
- 2-Thiothymine
- IUPAC
- 5-methyl-2-sulfanylidene-1H-pyrimidin-4-one
- 영어명
- 4-Hydroxy-5-methyl-2-mercaptopyrimidine
- 분자식
- C5H6N2OS
- 분자량
- 142.18
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
636-26-0- PubChem CID
- 720471
- DTXSID
DTXSID9025665- ChEMBL
CHEMBL3186154- EC Number
- 622-152-2
- Nikkaji
- J101.276B
물성
구조 계산 물성
- XLogP
- 0
- 극성 표면적
- 73.2 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 197
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 283 · 283-286°C
- 밀도
- 1.36 · 1.36
- 굴절률
- 1.643 · 1.6430 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 7.71 · pKa 7.71 (Uncertain)
- 색상
- 흰색에서 거의 흰색
- 수용성
- 509 mg/L · 509mg/L(25℃)
- BRN
- 120488 · 120488
- 안정성
- 안정적이지만 열이나 빛에 민감할 수 있습니다. 강한 산화제와 호환되지 않습니다.
- InChI
- InChI=1S/C5H6N2OS/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
- InChIKey
- ZLAQATDNGLKIEV-UHFFFAOYSA-N
- SMILES
- C1(=S)NC=C(C)C(=O)N1
- NIST
- 4 · 4(1H)-pyrimidinone, 2,3-dihydro-5-methyl-2-thioxo-(636-26-0)
- EPA
- 5 · 5-Methyl-2-thiouracil (636-26-0)
화학적 성질
white crystalline powder
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (91.1%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
안전 및 보호
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, dampen the solid spill material with 5% ammonium hydroxide, then transfer the dampened material to a suitable container. Use absorbent paper dampened with 5% ammonium hydroxide to pick up any remaining material. Your contaminated clothing and the absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Wash all contaminated surfaces with 5% ammonium hydroxide followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
안전 데이터
- tsca
- TSCA listed
- rtecs
- XP2108500
- HS 번호
- 2933599590
- risk_code
- 22-40-36/37/38
- hazard_code
- Xi
- safety_code
- 22-36/37-26
화학 및 산업
용도 및 제조
응용 분야
일반 설명White crystalline solid.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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