CAS 349085-38-7 HC-030031 (HCID 1150897)

名称と識別子

優先名称: HC-030031
IUPAC: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
現地名: HC030031
英語名: 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide
分子式: C18H21N5O3
分子量: 355.39

名称と別名

349085-38-7HC-030031HC 030031MU78VFH9C7HC0300312-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[4-(propan-2-yl)phenyl]acetamide2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-(4-(propan-2-yl)phenyl)acetamideRefChem:145384631-548-42-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide1,2,3,6-Tetrahydro-1,3-dimethyl-N-[4-(1-methylethyl)phenyl]-2,6-dioxo-7H-purine-7-acetamide

名称をさらに表示

2-(1,3-ジメチル-2,6-ジオキソ-2,3,6,7-テトラヒドロ-1H-プリン-7-イル)-N-[4-(プロパン-2-イル)フェニル]アセトアミド1,2,3,6-テトラヒドロ-1,3-ジメチル-N-(4-イソプロピルフェニル)-2,6-ジオキソ-7H-プリン-7-アセトアミドCS-828HC 030031 1GTOSLAB 829227HC-030031, TRPA1 blockerHC-030031, 10 mM in DMSOHC-030031 (TOSLAB-829227)TrpA1 Antagonist, HC-030031

C18H21N5O3MFCD02007349UNII-MU78VFH9C7CHEMBL10863102-(1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)-N-(4-isopropylphenyl)acetamide1,2,3,6-Tetrahydro-1,3-dimethyl-N-(4-(1-methylethyl)phenyl)-2,6-dioxo-7H-purine-7-acetamide2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurin-7-yl)-N-(4-isopropylphenyl)acetamide7H-Purine-7-acetamide, 1,2,3,6-tetrahydro-1,3-dimethyl-N-(4-(1-methylethyl)phenyl)-2,6-dioxo-

データベース識別子

CAS: 349085-38-7
PubChem CID: 1150897
DTXSID: DTXSID10360763
ChEMBL: CHEMBL1086310
ChEBI: CHEBI:232895
UNII: MU78VFH9C7
EC Number: 631-548-4
Nikkaji: J2.751.526F

物性

構造計算による物性

XLogP: 1.7
極性表面積: 87.5 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 26
形式電荷: 0
複雑度: 573

物理化学的性質

融点: 221 · 221-223°C
比重(密度): 1.33 · 1.33±0.1 g/cm3(Predicted)
貯蔵温度: room temp
溶解性: 10 mg/mL、透明 · DMSO：可溶10mg/mL、透明
外見: 白い固体
酸解離定数(Pka): 13.71 · 13.71±0.70(Predicted)
色: 白からベージュ
安定性: 2 · 購入日から2年間安定です。この DMSO 溶液は、-20°C で 3 か月間保存できます。
InChI: InChI=1S/C18H21N5O3/c1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3/h5-8,10-11H,9H2,1-4H3,(H,20,24)
InChIKey: HEQDZPHDVAOBLN-UHFFFAOYSA-N
SMILES: N1(CC(NC2=CC=C(C(C)C)C=C2)=O)C2=C(N(C)C(=O)N(C)C2=O)N=C1

化学的性質

化学的特性White Solid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (100%)

安全データ

wgk: 3
ridadr: UN 2811 6.1 / PGIII
risk_code: 25
hazard_code: T
safety_code: 45
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

説明Transient receptor potential cation channel A1 (TRPA1) is an ankyrin-like ion channel which acts as a sensor for chemical irritants, pain, and cold. It is activated by allyl isothiocyanate (AITC), formalin, hydrogen peroxide, tear gas, and other compounds. HC-030031 is a selective TRPA1 blocker, antagonizing TRPA1-mediated calcium influx induced by AITC and formalin (IC50s = 6.2 and 5.3 μM, respectively). It does not block currents mediated by TRPV1, TRPV3, TRPV4 hERG, or NaV1.2 channels. HC-030031 can be used in cells or delivered to animals orally, by inhalation, or by injection. Oral administration (100 mg/kg) of HC-030031 significantly reversed mechanical hypersensitivity in rat models of chronic inflammatory or neuropathic pain, while local injection (100 μg) into inflamed mouse hind paws attenuated mechanical, but not heat, hypersensitivity.

使用A TRPA1 (transient receptor potential) selective antagonist, attenuates inflammatory- and neuropathy-induced mechanical hypersensitivity.

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化合物ノート

読み込み中…

HC030031

基本情報