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Mls000738016 , CAS No.158661-61-1
주문 가능
Storage
Room temperature
Shipped In
Normal
Why this grade
for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Room temperature Ships Normal Check lot-specific COA for exact specifications.
Quality documents
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Literature proof
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications
보관 조건
Room temperature
배송
Normal
이름과 식별자
정식 스마일
C1=CC(=CC=C1NC2=NC=CC(=O)N2)Cl
IUPAC Name
2-(4-chloroanilino)-1H-pyrimidin-6-one
InChIKey
MEUBCTJJRTXLLI-UHFFFAOYSA-N
INCHI
1S/C10H8ClN3O/c11-7-1-3-8(4-2-7)13-10-12-6-5-9(15)14-10/h1-6H,(H2,12,13,14,15)
분자량
221.64
Documentation
📋 Safety Data Sheet (SDS)
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →✅ Certificate of Analysis (COA)
Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →🔬 Specification Sheet
Full quality attributes and acceptance criteria for this grade.
View spec sheet →Advanced Data
Taxonomic Classification
Taxonomy Tree
- Kingdom Organic compounds
- Superclass Benzenoids
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| 분류 | Benzene and substituted derivatives |
| Subclass | Aniline and substituted anilines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aniline and substituted anilines |
| Alternative Parents | Pyrimidones Chlorobenzenes Aminopyrimidines and derivatives Hydropyrimidines Aryl chlorides Heteroaromatic compounds Lactams Secondary amines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aniline or substituted anilines - Aminopyrimidine - Chlorobenzene - Halobenzene - Pyrimidone - Aryl chloride - Aryl halide - Hydropyrimidine - Pyrimidine - Heteroaromatic compound - Lactam - Azacycle - Organoheterocyclic compound - Secondary amine - Organochloride - Organohalogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound |
| 설명 | This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. |
| External Descriptors | Not available |
3D 구조
상호 작용 화학 구조 모델
인증서(CoA, COO, BSE/TSE 및 분석 차트)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
화학 및 물리적 특성
| 분자량 | 221.640 g/mol |
|---|---|
| XLogP3 | 1.300 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 221.036 Da |
| Monoisotopic Mass | 221.036 Da |
| Topological Polar Surface Area | 53.500 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 306.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
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