트리플루오로티민

Trifluoromethyluracil

HCID 5899CAS 54-20-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=c1[nH]cc(C(F)(F)F)c(=O)[nH]1
InChIKey: LMNPKIOZMGYQIU-UHFFFAOYSA-N
분자식: C5H3F3N2O2
평균 분자량: 180.08 g/mol
단동위원소 질량: 180.014662

개요

a metabolite of trifluorothymidine in the mammalian brain tissue; structure in first source

이름 및 식별자

우선 이름: Trifluoromethyluracil
IUPAC: 5-(trifluoromethyl)-1H-pyrimidine-2,4-dione
현지명: 트리플루오로티민
영어명: Trifluorothymine
분자식: C5H3F3N2O2
분자량: 180.08

이름 및 동의어

Trifluoromethyluracil5-TFMURefChem:8996125-(Trifluoromethyl)uracil54-20-65-Trifluoromethyluracil5-(trifluoromethyl)pyrimidine-2,4(1H,3H)-dione5-(trifluoromethyl)-1H-pyrimidine-2,4-dione2,4(1H,3H)-Pyrimidinedione, 5-(trifluoromethyl)-MFCD000060245-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dioneURACIL, 5-(TRIFLUOROMETHYL)-

이름 더 보기

트리플루오로티민5-(트라이플루오로메틸)유라실5-(trifluoroMethyl)pyriMidine-2,4-diol5-Trifluoromethyl2,4-DIHYDROXY-5-TRIFLUOROMETHYL-1H-PYRIMIDINETRIFLUOROTHYMINE5-TrifluorothymineTrifluorothymine 5-

5-Trifluoromethyl-1H-pyrimidine-2,4-dione5-trifluoromethyl-uracilL 595725-0-1NSC73757NSC-737574U846R5P34ifluoromethyl)pyrimidine-2,4(1H,3H)-dioneEINECS 200-197-5

데이터베이스 식별자

CAS: 54-20-6
PubChem CID: 5899
DTXSID: DTXSID40202304
ChEMBL: CHEMBL405942
UNII: 4U846R5P34
EC Number: 200-197-5
Nikkaji: J49.057A

물성

구조 계산 물성

XLogP: 0
극성 표면적: 58.2 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 268

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 245 · 245-246 °C(lit.)
밀도: 1.5484 · 1.5484 (estimate)
저장 조건: -20 °C · Sealed in dry,Store in freezer, under -20°C
용해도: 50 mg/mL, · 메탄올: 용해성50mg/mL, 투명
산도 계수 (pKa): 6.63 · 6.63±0.10(Predicted)
물리적 상태: powder to crystal
색상: White to Orange to Green
수용성: 불용성
BRN: 612694 · 612694
InChI: InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h1H,(H2,9,10,11,12)
InChIKey: LMNPKIOZMGYQIU-UHFFFAOYSA-N
SMILES: C1(=O)NC=C(C(F)(F)F)C(=O)N1
NIST: 2 · 2,4(1H,3h)-pyrimidinedione, 5-(trifluoromethyl)-(54-20-6)

화학적 성질

White to faintly yellow crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (91.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, 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 45 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (91.1%)

안전 데이터

wgk: 3
rtecs: YR1750000
ridadr: 2811
독성: LD50 intraperitoneal in mouse: 800mg/kg
HS 번호: 29335990
risk_code: 22-36/38-40-36/37/38-25
hazard_code: Xi,T
safety_code: 24/25-36-26
포장분류: Ⅲ
위험 등급: 6.1
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects