6-Chloro-3-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

HCID 820107

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 887581-47-7
標準SMILES: CC(C)n1c(=O)cc(Cl)[nH]c1=O
InChIKey: KGNSZFNQYGWUGX-UHFFFAOYSA-N
分子式: C7H9ClN2O2
平均分子量: 188.61 g/mol

名称と識別子

優先名称: 6-Chloro-3-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC: 6-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione
英語名: 6-CHLORO-3-(1-METHYLETHYL)-2,4-(1H,3H)-PYRIMIDINEDIONE
分子式: C7H9ClN2O2
分子量: 188.61

名称と別名

887581-47-76-chloro-3-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dioneRefChem:541611873-464-26-chloro-3-isopropylpyrimidine-2,4(1H,3H)-dioneMFCD030014436-chloro-3-propan-2-yl-1H-pyrimidine-2,4-dione2,4(1H,3H)-pyrimidinedione, 6-chloro-3-(1-methylethyl)-3-isopropyl-6-chlorouracil6-chloro-3-isopropyl-1H-pyrimidine-2,4-dione89L3FBL6VHSCHEMBL10855053

名称をさらに表示

6-Chloro-3-isopropylpyrimidin-2,4 (1H, 3H) - dione6-CHLORO-3-(1-METHYLETHYL)-2,4-(1H,3H)-PYRIMIDINEDIONE6-chloro-3-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione - [C87771]

KGNSZFNQYGWUGX-UHFFFAOYSA-NALBB-036609Mavacamten Intermediates Impurity 1MKB58147SBB090860AKOS006277779PB43733PS-15571

データベース識別子

CAS: 887581-47-7
PubChem CID: 820107
UNII: 89L3FBL6VH
EC Number: 873-464-2

物性

構造計算による物性

XLogP: 0.8
極性表面積: 49.4 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 260

物理化学的性質

比重(密度): 1.34 · 1.34±0.1 g/cm3(Predicted)
酸解離定数(Pka): 7.03 · 7.03±0.40(Predicted)
InChI: InChI=1S/C7H9ClN2O2/c1-4(2)10-6(11)3-5(8)9-7(10)12/h3-4H,1-2H3,(H,9,12)
InChIKey: KGNSZFNQYGWUGX-UHFFFAOYSA-N
SMILES: C1(=O)NC(Cl)=CC(=O)N1C(C)C

安全と法規制

GHS分類

GHS Classification · 4 件

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.