티오니코티나미드

Thionicotinamide

HCID 737155CAS 4621-66-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: NC(=S)c1cccnc1
InChIKey: XQWBMZWDJAZPPX-UHFFFAOYSA-N
분자식: C6H6N2S
평균 분자량: 138.19 g/mol
단동위원소 질량: 138.02516919

이름 및 식별자

우선 이름: Thionicotinamide
IUPAC: pyridine-3-carbothioamide
현지명: 티오니코티나미드
영어명: Thionicotinamide
분자식: C6H6N2S
분자량: 138.19

이름 및 동의어

Thionicotinamide4621-66-33-PyridinecarbothioamideNicotinothioamide3-Thioamidopyridine3-Thiocarbamoylpyridine3-Pyridinethiocarboxamide3-PyridylthioformamideNICOTINAMIDE, THIO-Thio-3-pyridinecarboxamide6A0HXX0753NSC-18336

이름 더 보기

티오니코티나미드AKOS B028584thio-nicotinamidNicotinthioamideCompound Fr13719ART-CHEM-BB B028584PYRIDINE-3-THIOAMIDE

DTXSID9063536RefChem:897854DTXCID8040480225-036-6pyridine-3-carbothioamideMFCD00006399C6H6N2SNSC 18336

데이터베이스 식별자

CAS: 4621-66-3
PubChem CID: 737155
DTXSID: DTXSID9063536
ChEMBL: CHEMBL3741182
UNII: 6A0HXX0753
EC Number: 225-036-6
Nikkaji: J124.097H

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 71 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 114

실험 및 물리화학적 성질

LogP0.67

물리화학적 성질

녹는점: 185 · 185-190 °C
끓는 점: 278.9 · 278.9±32.0 °C(Predicted)
밀도: 1.235 · 1.235 (estimate)
굴절률: 1.53 · 1.5300 (estimate)
인화점: 160 °C · 160 °C
저장 조건: Inert atmosphere,Room Temperature
산도 계수 (pKa): 12.01 · 12.01±0.29(Predicted)
물리적 상태: 가루
색상: 노란색에서 노란색-녹색
BRN: 109593 · 109593
InChI: InChI=1S/C6H6N2S/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
InChIKey: XQWBMZWDJAZPPX-UHFFFAOYSA-N
SMILES: C1=NC=CC=C1C(N)=S
LogP: 0.67 · 0.670
EPA: 3 · 3-Pyridinecarbothioamide (4621-66-3)

화학적 성질

yellow powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

tsca: TSCA listed
rtecs: QS4488000
HS 번호: 29333990
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 24/25-36-26
위험 등급: IRRITANT

화학 및 산업

용도 및 제조

General Manufacturing Information3-Pyridinecarbothioamide: INACTIVE

응용 분야

용도Thionicotinamide (TN) is an NADK inhibitor prodrug and lead compound[2]. As a lead compound, thionicotinamide sensitizes CEM-CCRF, MOLT-4, RL, and C85 cell lines to chemotherapeutic agents and reduces cellular NADP/NADPH pools[2][3].

상·하류 제품 정보

상류 원료

니코틴산아미드 3-시아노피린딘

하류 제품

5-Methyl-4-phenyl-2-(3-pyridyl)thiazole, 97%Ethyl 4-hydroxy-2-(pyridin-3-yl)thiazole-5-carboxylate Pyridine, 3-[4,5-bis(4-methoxyphenyl)-2-thiazolyl]-2-(3-피리딜)-4-티아졸카르복실산에틸에스테르

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

南京凯美西化工有限公司02558748998 18951874644 · [email protected]

추가 설명 · 1건

정의Thionicotinamide is the active moiety of two previously identified NADK inhibitors, NADS and NADPS. Treatment of C85 cancer cells with thionicotinamide resulted in an identical loss of dihydrofolate reductase levels, a G1/S block, and similar toxicity profiles as NADS and NADPS; that is, thionicotinamide is a prodrug and is converted intracellularly to NADPS[1].