기본 정보
- CAS
88678-67-5- 표준 SMILES
COc1cccc(N(C)C(=S)Oc2cccc(C(C)(C)C)c2)n1- InChIKey
VTRWMTJQBQJKQH-UHFFFAOYSA-N- 분자식
- C18H22N2O2S
- 평균 분자량
- 330.4 g/mol
- 단동위원소 질량
- 330.14019912
개요
Pyributicarb is a monothiocarbamic ester that is carbamic acid in which the oxygen of the oxo group is replaced by sulfur, the hydrogens attached to the nitrogen are replaced by methyl and 6-methoxypyridin-2-yl groups, and the hydrogen of the hydroxy group is replaced by a p-tert-butylphenyl group. It has fungicidal and herbicidal activity and is used in paddy rice and turf production. It has a role as a herbicide, a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a member of pyridines, an aromatic ether and a monothiocarbamic ester.
이름 및 식별자
- 우선 이름
- Pyributicarb
- IUPAC
- O-(3-tert-butylphenyl) N-(6-methoxy-2-pyridinyl)-N-methylcarbamothioate
- 현지명
- 피리부티카브
- 영어명
- Pyributicarb
- 분자식
- C18H22N2O2S
- 분자량
- 330.44
이름 및 동의어
Pyributicarb88678-67-5TSH-888Pyributicarb [ISO]pyributicarbeISSHINTASUKEEZI481Y8N1o-3-tert-butylphenyl 6-methoxy-2-pyridyl(methyl)thiocarbamateUNII-EZI481Y8N1DTXSID2058209CHEBI:81736O-3-tert-Butylphenyl (6-methoxy-2-pyridyl)(methyl)thiocarbamate
이름 더 보기
피리부티카브피리뷰티캅EigenSeexetOryzaguardhenyl)esterPYRIBUTYCARBPyributicarb (Standard)Pioglitazone Impurity 41
Carbamothioic acid, (6-methoxy-2-pyridinyl)methyl-, O-(3-(1,1-dimethylethyl)phenyl) esterThiocarbamic acid, N-(6-methoxy-2-pyridyl)-N-methyl-, O-3-tert-butylphenyl esterO-(3-tert-butylphenyl) (6-methoxypyridin-2-yl)methylcarbamothioateO-(3-(1,1-DIMETHYLETHYL)PHENYL) N-(6-METHOXY-2-PYRIDINYL)-N-METHYLCARBAMOTHIOATEO-[3-(1,1-dimethylethyl)phenyl] N-(6-methoxy-2-pyridinyl)-N-methylcarbamothioateCARBAMOTHIOIC ACID, N-(6-METHOXY-2-PYRIDINYL)-N-METHYL-, O-(3-(1,1-DIMETHYLETHYL)PHENYL) ESTERCarbamothioic acid, N-(6-methoxy-2-pyridinyl)-N-methyl-, O-[3-(1,1-dimethylethyl)phenyl] esterRefChem:177546
데이터베이스 식별자
- CAS
물성
구조 계산 물성
- XLogP
- 5.2
- 극성 표면적
- 66.7 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 397
실험 및 물리화학적 성질
LogP5.18
물리화학적 성질
- 녹는점
- 85 · 85~88℃
- 끓는 점
- 427.8 · 427.8±55.0 °C(Predicted)
- 밀도
- 1.1453 · 1.1453 (rough estimate)
- 굴절률
- 1.6 · 1.6000 (estimate)
- 저장 조건
- 0 · 0-6°C
- 용해도
- 100 mg/mL · DMSO : 100 mg/mL (302.63 mM);Water : < 0.1 mg/mL (insoluble)
- 물리적 상태
- Solid
- 산도 계수 (pKa)
- 1.22 · 1.22±0.10(Predicted)
- 색상
- White to off-white
- Henry's Law Constant
- 4.3 · 4.3×101 mol/(m3Pa) at 25℃, Ebert et al. (2023)
- InChI
- InChI=1S/C18H22N2O2S/c1-18(2,3)13-8-6-9-14(12-13)22-17(23)20(4)15-10-7-11-16(19-15)21-5/h6-12H,1-5H3
- InChIKey
- VTRWMTJQBQJKQH-UHFFFAOYSA-N
- SMILES
- C(=S)(OC1=CC=CC(C(C)(C)C)=C1)N(C1=NC(OC)=CC=C1)C
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 66 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Not Classified
유해성 정보
Hazard Classes and Categories
Aquatic Acute 1 (100%)
Hazardous to the aquatic environment (Acute) - Category 1
안전 데이터
- wgk
- 3
- rtecs
- XK4962000
- ridadr
- UN 3077 9 / PGIII
- HS 번호
- 29333990
- risk_code
- 50/53
- hazard_code
- N
- safety_code
- 61
- 기존화학 물질
- 97-3-382
화학 및 산업
약리 정보
Metabolism/MetabolitesPyributicarb has known human metabolites that include Pyributicarb metabolite 1.
응용 분야
용도Pyributicarb, is a carbamate-type herbicide, acting as a potent activator of both CYP3A4 gene and human pregnane X receptor (hPXR).
공급사40 곳
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
河南赢创生物科技有限公司16650615803 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
MedChemexpress LLC021-58955995 · [email protected]
郑州凡尔赛特化工有限公司0371-67991738 13783628208
上海毕楷科技有限公司18516304666 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
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