5-Aminophthalide

HCID 720669CAS 65399-05-5
Substructure searchFind similar structures

Basic information

Standard SMILES
Nc1ccc2c(c1)COC2=O
InChIKey
ISMUWQMUWFPFBZ-UHFFFAOYSA-N
Molecular formula
C8H7NO2
Average molar mass
149.15 g/mol
Monoisotopic mass
149.04767847

Names & identifiers

Preferred name
5-Aminophthalide
IUPAC
5-amino-3H-2-benzofuran-1-one
English name
5-Aminophthalide
Molecular formula
C8H7NO2
Molecular weight
149.15

Names & synonyms

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
Show more names
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

Database identifiers

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

Properties

Computed structural properties

XLogP
0.1
Topological polar surface area
52.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
0
Heavy atoms
11

Experimental & physicochemical properties

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

Physicochemical properties

Melting point
178 °C · 178 °C
Boiling point
438.6 · 438.6±45.0 °C(Predicted)
Density
1.376 · 1.376±0.06 g/cm3(Predicted)
storage temp.
2 · under inert gas (nitrogen or Argon) at 2–8 °C
form
Solid
pka
2.1 · 2.10±0.20(Predicted)

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

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

Safety data

wgk
WGK 3
hs_code
2932990090
risk_code
22-52
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi,Xn

Chemistry & industry

Upstream & downstream products

Suppliers50 total

郑州阿尔法化工有限公司+86-18530059196 · [email protected]
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
上海炎泽化工有限公司15345144255 19975051755 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

Related reactions

65 records
New reaction record

Linked notes

Loading…