기본 정보
- 표준 SMILES
O=C(O)C1=CCCNC1- InChIKey
QTDZOWFRBNTPQR-UHFFFAOYSA-N- 분자식
- C6H9NO2
- 평균 분자량
- 127.14 g/mol
- 단동위원소 질량
- 127.06332853
개요
Guvacine is a alpha,beta-unsaturated monocarboxylic acid that is nicotinic acid which has been hydrogenated at the 1-2 and 5-6 positions of the pyridine ring. It has a role as a plant metabolite and a GABA reuptake inhibitor. It is a pyridine alkaloid, a tetrahydropyridine, a beta-amino acid, a secondary amino compound and an alpha,beta-unsaturated monocarboxylic acid.
이름 및 식별자
- 우선 이름
- Guvacine
- IUPAC
- 1,2,3,6-tetrahydropyridine-5-carboxylic acid
- 현지명
- 구바신염화물
- 영어명
- Guvacine
- 분자식
- C6H9NO2
- 분자량
- 127.14
이름 및 동의어
Guvacine498-96-41,2,5,6-tetrahydropyridine-3-carboxylic acid1,2,5,6-Tetrahydro-3-pyridinecarboxylic acid1,2,5,6-Tetrahydronicotinic acid1,2,3,6-tetrahydropyridine-5-carboxylic acidCHEBI:557641538P325KDTXSID50871702RefChem:783281DTXCID808193391,2,3,6-tetrahydropyridin-1-ium-5-carboxylate
이름 더 보기
구바신염화물GUVACINE-HCL3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1,2,5,6-TETRAHYDROPYRIDINE-3-CARBOXYLIC ACID HYDROCHLORIDE1,2,5,6-tetrahydropyridine-3-carboxylic acid(SALTDATA: HCl)
1,2,5,6-Tetrahydro-pyridine-3-carboxylic acidMFCD01365700MLS000859975SMR000326834UNII-41538P325KSpectrum_001426Tocris-0234SpecPlus_000808
데이터베이스 식별자
- CAS
498-96-4- PubChem CID
- 3532
- DTXSID
DTXSID50871702- ChEMBL
CHEMBL76768- ChEBI
CHEBI:5576- UNII
- 41538P325K
- Nikkaji
- J11.591F
물성
구조 계산 물성
- XLogP
- -2.5
- 극성 표면적
- 49.3 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 151
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
SolubilitySoluble in water, and almost insoluble in 100% alcohol, ether, chloroform, and benzene.
물리화학적 성질
- 녹는점
- 295 °C · 295°C (rough estimate)
- 끓는 점
- 235.91 °C · 235.91°C (rough estimate)
- 밀도
- 1.1931 · 1.1931 (rough estimate)
- 굴절률
- 1.4645 · 1.4645 (estimate)
- 저장 조건
- Store at RT
- 용해도
- 2 O: · H2O: 용해성
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 3.61 · 3.61±0.20(Predicted)
- 색상
- 하얀색
- InChI
- InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9)
- InChIKey
- QTDZOWFRBNTPQR-UHFFFAOYSA-N
- SMILES
- C1NCCC=C1C(O)=O
안전 및 규제
안전 데이터
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 위험 등급
- IRRITANT
화학 및 산업
약리 정보
PharmacodynamicsExperimental studies are still being investigated to determine all of the physiological effects of guvacine.
Mechanism of Action
Experimental studies are still being investigated to determine the exact mechanisms of action of guvacine. What is known is that guvacine binds selectively to presynaptic GABA reuptake transporters and prevents the reuptake of GABA, but has no affinity for GABA postsynaptic receptors.
공급사50 곳
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Mensura Group Limited18780014153 · [email protected]
추가 설명
정의ChEBI: A alpha,beta-unsaturated monocarboxylic acid that is nicotinic acid which has been hydrogenated at the 1-2 and 5-6 positions of the pyridine ring.
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