Basic information
- CAS
57319-65-0- Standard SMILES
Nc1ccc2c(c1)C(=O)OC2- InChIKey
ZIJZDNKZJZUROE-UHFFFAOYSA-N- Molecular formula
- C8H7NO2
- Average molar mass
- 149.15 g/mol
- Monoisotopic mass
- 149.04767847
Names & identifiers
- Preferred name
- 6-Aminophthalide
- IUPAC
- 6-amino-3H-2-benzofuran-1-one
- English name
- 6-Aminophthalide
- Molecular formula
- C8H7NO2
- Molecular weight
- 149.15
Names & synonyms
6-Aminophthalide57319-65-0BF6HH4UQR9NSC-49585DTXSID40205936RefChem:104211DTXCID70128427260-675-46-aminoisobenzofuran-1(3H)-one6-Amino-1,3-dihydroisobenzofuran-1-one6-Amino-2-benzofuran-1(3H)-one6-amino-3H-2-benzofuran-1-one
Show more names
RMA-2836-AminophtalideBUTTPARK 33\04-936-Aminophthalide,95%6-Aminophthalide 97%6-Aminophthalide 97%
6-Amino-3H-isobenzofuran-1-one6-AMINO-1,3-DIHYDRO-2-BENZOFURAN-1-ONEMFCD000335301(3H)-Isobenzofuranone, 6-amino-6-AMINO-1(3H)-ISOBENZOFURANONE5-amino-3-oxo-1,3-dihydroisobenzofuran6-amino-3-hydroisobenzofuran-1-one6-Aminophthalid
Database identifiers
- CAS
57319-65-0- PubChem CID
- 93631
- DTXSID
DTXSID40205936- ChEBI
CHEBI:194582- UNII
- BF6HH4UQR9
- EC Number
- 260-675-4
- Nikkaji
- J349.133A
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
- Formal charge
- 0
- Complexity
- 181
Physicochemical properties
- Melting point
- 183 °C · 183 °C
- Boiling point
- 420.2 · 420.2±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
- pka
- 3.88 · 3.88±0.20(Predicted)
- Appearance
- White to yellow Solid
- Water Solubility
- 1360 mg/L · Soluble in water 1360 mg/L 25°C.
- InChI
- InChI=1S/C8H7NO2/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3H,4,9H2
- InChIKey
- ZIJZDNKZJZUROE-UHFFFAOYSA-N
- SMILES
- C1(=O)C2=C(C=CC(N)=C2)CO1
- CAS DataBase Reference
- 57319 · 57319-65-0(CAS DataBase Reference)
- FDA UNII
- 6 HH4UQR9 · BF6HH4UQR9
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (86.7%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, 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 45 reports by companies from 5 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 (86.7%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
Safety data
- ridadr
- UN2811
- hs_code
- 2932990090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36-37/39
- Hazard statements
- H315-H319-H335
- Precautionary statements
Chemistry & industry
Applications
UsesIt is used to produce 6-acetylamino-phthalide. It is also used as a starting material in the reduction reaction.
Uses6-Aminophthalide is used in the total synthesis of uncialamycin and its application to antitumor antibiotics. Also used in permethyl ningalin analogs as P-glycoprotein inhibitors.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers83 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北威德利化学试剂有限公司181-6332-1995 18062128043 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
VladaChem GmbH+49-7246-3082843 +86-18411632868 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
Related reactions
34 records
Compound notes
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