기본 정보
- CAS
3106-60-3- 표준 SMILES
C[n+]1cccc(C(N)=O)c1- InChIKey
LDHMAVIPBRSVRG-UHFFFAOYSA-O- 분자식
- C7H9N2O+
- 평균 분자량
- 137.16 g/mol
- 단동위원소 질량
- 137.07148792
개요
1-methylnicotinamide is a pyridinium ion comprising nicotinamide having a methyl group at the 1-position. It is a metabolite of nicotinamide which was initially considered to be biologically inactive but has emerged as an anti-thrombotic and anti-inflammatory agent. It has a role as an anti-inflammatory agent, a mouse metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite, a human urinary metabolite and an algal metabolite. It is functionally related to a nicotinamide.
이름 및 식별자
- 우선 이름
- 1-Methylnicotinamide
- IUPAC
- 1-methylpyridin-1-ium-3-carboxamide
- 현지명
- 1-메틸피리딘-1-ium-3-카르복스아미드
- 영어명
- 1-methylpyridin-1-ium-3-carboxamide
- 분자식
- C7H9N2O+
- 분자량
- 137.16
이름 및 동의어
1-methylnicotinamideTrigonellinamide3106-60-3N(1)-MethylnicotinamideTrigonellamide1-methylpyridin-1-ium-3-carboxamide3-(Aminocarbonyl)-1-methylpyridinium3-carbamoyl-1-methylpyridin-1-ium1-mna1-Methyl nicotinamidePyridinium, 3-(aminocarbonyl)-1-methyl-1-methyl-3-carbamoylpyridinium
이름 더 보기
1-메틸피리딘-1-ium-3-카르복스아미드Trigonelline amideN-methyl-3-carboxamidepyridinium1-Methyl-3-(aminocarbonyl)pyridine-1-ium
UM47085BXCCHEBI:16797DTXSID10185019RefChem:76403DTXCID70107510Tria-662N1-Methylnicotinamide3-carbamoyl-1-methylpyridinium
데이터베이스 식별자
- CAS
3106-60-3- PubChem CID
- 457
- DTXSID
DTXSID10185019- ChEMBL
CHEMBL1209652、CHEMBL71733- ChEBI
CHEBI:16797- UNII
- UM47085BXC
- Nikkaji
- J66.624F
물성
구조 계산 물성
- XLogP
- -0.1
- 극성 표면적
- 47 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 10
- 형식 전하
- 1
- 복잡도
- 136
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
Solubility855 mg/mL
Physical DescriptionSolid
Collision Cross Section
126.4 Ų [M]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
126.2 Ų [M]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
126.1 Ų [M*]+
화학 및 산업
약리 정보
Tissue LocationsPlacenta
Cellular LocationsCytoplasm
Metabolite PathwaysNicotinate and nicotinamide metabolism
공급사17 곳
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
Alinda Chemical Ltd.+7 (495) 672-17-08 · [email protected]
杭州思诺达医药科技有限责任公司0571-87213919 17306812703 · [email protected]
武汉丰泰威远科技有限公司+86-27-8746-5837 +86-18627785180 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
郑州安步防护用具有限公司+86-0371-88006763; +86-15988602810 · [email protected]
台州川旭医药科技有限公司[email protected] 15165038510 · [email protected]
青岛海智微元生物科技有限公司18317699790 18317699790 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
Shaanxi Dideu New Materials Co. Ltd18192503167 · [email protected]
杭州肽佳生物科技有限公司0571-87213919 15967184799 · [email protected]
合肥瑞科昇生物科技有限公司0551-66336380 18956014586 · [email protected]
Aladdin Scientific[email protected]
淄博航宇生物科技发展有限公司+86-0533-2185556 +86-15965530500 · [email protected]
추가 설명
정의ChEBI: A pyridinium ion comprising nicotinamide having a methyl group at the 1-position.
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