2-Amino-4-methoxy-6-methyl-1,3,5-triazine
기본 정보
- CAS
1668-54-8- 표준 SMILES
COc1nc(C)nc(N)n1- InChIKey
NXFQWRWXEYTOTK-UHFFFAOYSA-N- 분자식
- C5H8N4O
- 평균 분자량
- 140.14 g/mol
- 단동위원소 질량
- 140.06981088
개요
2-methyl-4-amino-6-methoxy-s-triazine is a monoamino-1,3,5-triazine that is 1,3,5-triazin-2-amine substituted by a methoxy group at position 4 and a methyl group at position 6. It is a metabolite of the herbicide thifensulfuron-methyl. It has a role as a marine xenobiotic metabolite. It is an aromatic ether and a monoamino-1,3,5-triazine.
이름 및 식별자
- 우선 이름
- 2-Amino-4-methoxy-6-methyl-1,3,5-triazine
- IUPAC
- 4-methoxy-6-methyl-1,3,5-triazin-2-amine
- 영어명
- 2-Amino-4-methoxy-6-methyl-1,3,5-triazine
- 분자식
- C5H8N4O
- 분자량
- 140.14
이름 및 동의어
2-Amino-4-methoxy-6-methyl-1,3,5-triazine1668-54-84-Methoxy-6-methyl-1,3,5-triazin-2-amine1,3,5-Triazin-2-amine, 4-methoxy-6-methyl-CV 399DTXSID4041230s-Triazine, 2-amino-4-methoxy-6-methyl-395VJ06RC4DTXCID2021230CV-399RefChem:464315216-790-7
이름 더 보기
2-amino-4-methoxy-6-methyl-s-triazin2-Amino-4-methyl-6-methoxy-s-triazine2-AMINO-4-METHOXY-6-METHYL-1,3,5-TRIAZINcv399CGA-150829Homotriazine2-AMino-4-Meth-1,3,5-triazine
2-Methyl-4-amino-6-methoxy-s-triazine2-Amino-4-methyl-6-methoxy-1,3,5-triazineMFCD00052764Triazine amine (IN-A4098)AE F0594112-amino-4-methoxy-6methyl-1,3,5-triazine2-amino-4-methoxy6-methyl-1,3,5-triazine2-AMINO-4-METHOXY-6-METHYL-S-TRIAZINE
데이터베이스 식별자
- CAS
1668-54-8- PubChem CID
- 15466
- DTXSID
DTXSID4041230- ChEMBL
CHEMBL3188290- ChEBI
CHEBI:83511- UNII
- 395VJ06RC4
- EC Number
- 216-790-7
- Nikkaji
- J195.307I
물성
구조 계산 물성
- XLogP
- 0.3
- 극성 표면적
- 73.9 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 110
실험 및 물리화학적 성질
Pesticides
Pesticides -> Herbicides -> Urea herbicides -> Sulfonylurea herbicides -> Transformation products
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Physical DescriptionCBI
Collision Cross Section123.4 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID4041230]
물리화학적 성질
- 녹는점
- 258 · 258-261 °C(lit.)
- 끓는 점
- 114 ℃ · 114℃
- 밀도
- 1.2945 · 1.2945 (rough estimate)
- 굴절률
- 1.83 · 1.8300 (estimate)
- 저장 조건
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- 용해도
- 클로로포름 (약간 용해됨), DMSO (약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 3.65 · 3.65±0.10(Predicted)
- 색상
- 흰색에서 밝은 노란색
- InChI
- InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)
- InChIKey
- NXFQWRWXEYTOTK-UHFFFAOYSA-N
- SMILES
- N1=C(C)N=C(OC)N=C1N
- EPA
- 1 · 1,3,5-Triazin-2-amine, 4-methoxy-6-methyl- (1668-54-8)
화학적 성질
off-white to light yellow powder
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, 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 83 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Regulation (EC) No 1107/2009 (amended)
1,3,5-Triazin-2-amine, 4-methoxy-6-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3,5-Triazin-2-amine, 4-methoxy-6-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- XY3193000
- 독성
- LD50 oral in mouse: 1010mg/kg
- HS 번호
- 29336990
- risk_code
- 22-36/37/38
- hazard_code
- Xn
- safety_code
- 26-36-37/39
- 위험 등급
- IRRITANT
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
U.S. Production2023: 250,000 - <550,000 lb
Industry UsesIntermediates
Use Classification
Pesticides -> Herbicides -> Urea herbicides -> Sulfonylurea herbicides -> Transformation products
Environmental transformation -> Pesticide transformation products (metabolite, successor)
General Manufacturing Information
Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
1,3,5-Triazin-2-amine, 4-methoxy-6-methyl-: ACTIVE
응용 분야
용도2-Amino-4-methoxy-6-methyl-1,3,5-triazine may be used in the synthesis of thifensulfuron.
일반 설명2-Amino-4-methoxy-6-methyl-1,3,5-triazine is formed during the photocatalytic decomposition of sulfonylurea (Sus) herbicide. It is also formed as a thermal decomposition product of chlorsulfuron (a sulfonylurea herbicide) and has been determined by GC using nitrogen-phosphorus detection (NPD).
상·하류 제품 정보
상류 원료
하류 제품
추가 설명
정의ChEBI: A monoamino-1,3,5-triazine that is 1,3,5-triazin-2-amine substituted by a methoxy group at position 4 and a methyl group at position 6. It is a metabolite of the herbicide thifensulfuron-methyl.
관련 반응
105건
화합물 노트
불러오는 중…