5,6,7,8-Tetrahydro(1)benzothieno(2,3-D)pyrimidin-4(3H)-one

HCID 98614CAS 14346-24-8

基本情報

標準SMILES: O=c1[nH]cnc2sc3c(c12)CCCC3
InChIKey: NMMOEJUJKIXUQZ-UHFFFAOYSA-N
分子式: C10H10N2OS
平均分子量: 206.27 g/mol
単同位体質量: 206.05138394

名称と識別子

優先名称: 5,6,7,8-Tetrahydro(1)benzothieno(2,3-D)pyrimidin-4(3H)-one
IUPAC: 5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
英語名: 5,6,7,8-TETRAHYDRO-[1]-BENZOTHIENO[2,3-D]PYRIMIDIN-4(1H)-ONE
分子式: C10H10N2OS
分子量: 206.26

名称と別名

5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one2QH62B6VZS5,6,7,8-Tetrahydro(1)benzothieno(2,3-D)pyrimidin-4(3H)-one8-thia-4,6-diazatricyclo(7.4.0.02,?)trideca-1(9),2(7),5-trien-3-one8-thia-4,6-diazatricyclo[7.4.0.02,?]trideca-1(9),2(7),5-trien-3-oneRefChem:52784214346-24-85,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one5,6,7,8-Tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-olMFCD004636235,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one5,6,7,8-Tetrahydro-3H-benzo[4,5]thieno[2,3-d]-pyrimidin-4-one

名称をさらに表示

4-Hydroxy-5,6-tetramethylenethieno[2,3-d]pyrimidine5,6,7,8-tetrahydro-3H-benzothiopheno[3,2-e]pyrimidin-4-one5,6,7,8-tetrahydro-3H-[1]benzothiolo[3,2-e]pyrimidin-4-one3-d)pyrimidin-4(1h)-one,5,6,7,8-tetrahydro-(1)benzothieno(Benzothieno[2,3-d]pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-5,6,7,8-Tetrahydro-[1]-benzothieno[2,3-d]pyrimidin-4(H)-onePirimido[4,5-b]benzothiophen-4(3H)-one, 5,6,7,8-tetrahydro-

5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ol(1)Benzothieno(2,3-d)pyrimidin-4(1H)-one, 5,6,7,8-tetrahydro-5,6,7,8-Tetrahydro-(1)benzothieno(2,3-d)pyrimidin-4(1H)-one5,6,7,8-Tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one[1]Benzothieno[2,3-d]pyrimidin-4(1H)-one, 5,6,7,8-tetrahydro-NSC 153324NSC-153324

データベース識別子

CAS: 14346-24-8
PubChem CID: 98614
DTXSID: DTXSID70162427
ChEMBL: CHEMBL539906
UNII: 2QH62B6VZS
EC Number: 674-841-2
Nikkaji: J715.164K

物性

構造計算による物性

XLogP: 1.9
極性表面積: 69.7 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 14
形式電荷: 0
複雑度: 292

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

物理化学的性質

融点: 259 · 259-261℃
沸点: 439 · 439.0±55.0 °C(Predicted)
比重(密度): 1.59 · 1.59±0.1 g/cm3(Predicted)
貯蔵温度: 2 · Storage temp. 2-8°C
酸解離定数(Pka): 1.53 · 1.53±0.20(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

毒性: mouse,LD,intraperitoneal,> 1gm/kg (1000mg/kg),European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 19, Pg. 420, 1984.
hs_code: 2933599590