5-아미노프탈라이드

5-Aminophthalide

HCID 720669CAS 65399-05-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Nc1ccc2c(c1)COC2=O
InChIKey: ISMUWQMUWFPFBZ-UHFFFAOYSA-N
분자식: C8H7NO2
평균 분자량: 149.15 g/mol
단동위원소 질량: 149.04767847

이름 및 식별자

우선 이름: 5-Aminophthalide
IUPAC: 5-amino-3H-2-benzofuran-1-one
현지명: 5-아미노프탈라이드
영어명: 5-Aminophthalide
분자식: C8H7NO2
분자량: 149.15

이름 및 동의어

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

이름 더 보기

5-아미노프탈라이드Roxadustat-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 0.1
극성 표면적: 52.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 11
형식 전하: 0
복잡도: 181

실험 및 물리화학적 성질

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

물리화학적 성질

녹는점: 178 °C · 178 °C
끓는 점: 438.6 · 438.6±45.0 °C(Predicted)
밀도: 1.376 · 1.376±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
물리적 상태: 고체
산도 계수 (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

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (33.3%)；Aquatic Chronic 3 (33.3%)

안전 데이터

wgk: WGK 3
HS 번호: 2932990090
risk_code: 22-52
hazard_code: Xi,Xn
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 3 OralAquatic Chronic 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects