(5-メチル-2,4-ジオキソ-3,4-ジヒドロ-2H-ピリミジン-1-イル)酢酸

2-(5-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid

HCID 853753CAS 20924-05-4

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1cn(CC(=O)O)c(=O)[nH]c1=O
InChIKey: TZDMCKHDYUDRMB-UHFFFAOYSA-N
分子式: C7H8N2O4
平均分子量: 184.15 g/mol
単同位体質量: 184.04840674

名称と識別子

優先名称: 2-(5-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid
IUPAC: 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetic acid
現地名: (5-メチル-2,4-ジオキソ-3,4-ジヒドロ-2H-ピリミジン-1-イル)酢酸
英語名: THYMINE-1-ACETIC ACID
分子式: C7H8N2O4
分子量: 184.15

名称と別名

2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acidRefChem:458934629-059-620924-05-4Thymine-1-acetic acid2-(5-Methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetic acid(5-Methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)acetic acid1-(carboxymethyl)thymine2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetic acid1(2H)-Pyrimidineacetic acid, 3,4-dihydro-5-methyl-2,4-dioxo-MFCD00274250N1-thyminyl acetic acid

名称をさらに表示

(5-メチル-2,4-ジオキソ-3,4-ジヒドロ-2H-ピリミジン-1-イル)酢酸2-[5-メチル-2,4-ジオキソ-3,4-ジヒドロ-1(2H)-ピリミジニル]酢酸チミン-1-酢酸チミン-1-イル酢酸1-Thyminylacetic acidT Acetic acidThymine acetic acidthymidyl acetic acidThymine-N1-acetic acidThymin-1-ylacetic acidNucleobase-T Acetic acid

(thymin-1-yl)-acetic acidDTXSID80357488A815021SY0192752-[5-METHYL-2,4-DIOXO-3,4-DIHYDRO-1(2H)-PYRIMIDINYL]ACETIC ACID(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetic acid1-carboxymethylthymine2-(5-methyl-2,4-dioxo-1,3-dihydropyrimidinyl)acetic acid

データベース識別子

CAS: 20924-05-4
PubChem CID: 853753
DTXSID: DTXSID80357488
EC Number: 629-059-6
Nikkaji: J607.795A

物性

構造計算による物性

XLogP: -0.8
極性表面積: 86.7 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 13
形式電荷: 0
複雑度: 308

物理化学的性質

融点: 272 · 272-278 °C (dec.) (lit.)
比重(密度): 1.416 · 1.416
貯蔵温度: Sealed in dry,Room Temperature
外見: solid
酸解離定数(Pka): 3.81 · 3.81±0.10(Predicted)
色: White
InChI: InChI=1S/C7H8N2O4/c1-4-2-9(3-5(10)11)7(13)8-6(4)12/h2H,3H2,1H3,(H,10,11)(H,8,12,13)
InChIKey: TZDMCKHDYUDRMB-UHFFFAOYSA-N
SMILES: C1(=O)N(CC(O)=O)C=C(C)C(=O)N1

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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.