5-アミノ-1(3H)-イソベンゾフラノン

5-Aminophthalide

HCID 720669CAS 65399-05-5

部分構造検索類似構造を探す

基本情報

標準SMILES: Nc1ccc2c(c1)COC2=O
InChIKey: ISMUWQMUWFPFBZ-UHFFFAOYSA-N
分子式: C8H7NO2
平均分子量: 149.15 g/mol
単同位体質量: 149.04767847

名称と識別子

優先名称: 5-Aminophthalide
IUPAC: 5-amino-3H-2-benzofuran-1-one
現地名: 5-アミノ-1(3H)-イソベンゾフラノン
英語名: 5-Aminophthalide
分子式: C8H7NO2
分子量: 149.15

名称と別名

5-Aminophthalide65399-05-55-aminoisobenzofuran-1(3H)-one5-Amino-3H-isobenzofuran-1-one1(3H)-Isobenzofuranone, 5-amino-3TMN4XTM2NEINECS 265-731-1UNII-3TMN4XTM2NDTXSID902157071-OXO-1,3-DIHYDROISOBENZOFURAN-5-AMINERefChem:102011DTXCID80138198

名称をさらに表示

5-アミノ-1(3H)-イソベンゾフラノン5-アミノ-3H-イソベンゾフラン-1-オン5-アミノフタリド5-アミノ-1,3-ジヒドロ-2-ベンゾフラン-1-オンRoxadustat-0025-AminophthliadeAminophthalide,5-TIMTEC-BB SBB0073585-Aminophthalide ,98%Roxadustat Impurity 915-AMINOPHENYL PHTHALEIN

265-731-15-amino-2-benzofuran-1(3H)-one5-amino-3H-2-benzofuran-1-oneMFCD007783155-amino-1,3-dihydro-2-benzofuran-1-one5-amino-3-hydroisobenzofuran-1-one5-Amino-1(3H)-isobenzofuranone5-amino-phthalide

データベース識別子

CAS: 65399-05-5
PubChem CID: 720669
DTXSID: DTXSID90215707
ChEMBL: CHEMBL1493900
UNII: 3TMN4XTM2N
EC Number: 265-731-1
Nikkaji: J307.388B

物性

構造計算による物性

XLogP: 0.1
極性表面積: 52.3 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: 11
形式電荷: 0
複雑度: 181

実験および物理化学的性質

Solubility22.2 [ug/mL] (The mean of the results at pH 7.4)

物理化学的性質

融点: 178 °C · 178 °C
沸点: 438.6 · 438.6±45.0 °C(Predicted)
比重(密度): 1.376 · 1.376±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
外見: 個体
酸解離定数(Pka): 2.1 · 2.10±0.20(Predicted)
InChI: InChI=1S/C8H7NO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3H,4,9H2
InChIKey: ISMUWQMUWFPFBZ-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=C(N)C=C2)CO1
CAS データベース: 65399 · 65399-05-5(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H412 (33.3%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, 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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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 (33.3%)；Aquatic Chronic 3 (33.3%)

安全データ

wgk: WGK 3
hs_code: 2932990090
risk_code: 22-52
hazard_code: Xi,Xn
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 3 OralAquatic Chronic 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects