CAS 222036-66-0 5-Amino-2,3-dihydro-isoindol-1-one (HCID 21956239)

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Basic information

CAS: 222036-66-0
Standard SMILES: Nc1ccc2c(c1)CNC2=O
InChIKey: RGJCJWXNNDARPQ-UHFFFAOYSA-N
Molecular formula: C8H8N2O
Average molar mass: 148.16 g/mol
Monoisotopic mass: 148.06366288

Names & identifiers

Preferred name: 5-Amino-2,3-dihydro-isoindol-1-one
IUPAC: 5-amino-2,3-dihydroisoindol-1-one
English name: 5-Aminoisoindolin-1-one
Molecular formula: C8H8N2O
Molecular weight: 148.16

Names & synonyms

5-AMINO-2,3-DIHYDRO-ISOINDOL-1-ONERefChem:532080849-061-25-aminoisoindolin-1-one222036-66-05-amino-2,3-dihydro-1H-Isoindol-1-one5-amino-2,3-dihydroisoindol-1-one1H-Isoindol-1-one, 5-amino-2,3-dihydro-MFCD100008285-Amino-1-isoindolinone1H-Isoindol-1-one,5-amino-2,3-dihydro-(9CI)SCHEMBL1162923

Show more names

5-aMinoisoindoline-1-one1H-Isoindol-1-one, 5-amino-2,3-dihydro5-Aminoisoindolin-1-one ISO 9001：2015 REACH

DTXSID40620761RGJCJWXNNDARPQ-UHFFFAOYSA-NCS-D1571XIA03666AKOS006303551GS-4299PB147935-Amino-2,3-dihydro- isoindol-1-one

Database identifiers

CAS: 222036-66-0
PubChem CID: 21956239
DTXSID: DTXSID40620761
EC Number: 849-061-2

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 181

Physicochemical properties

Melting point: 197 · 197-199 °C(Solv: ethyl acetate (141-78-6))
Boiling point: 520 · 520.0±50.0 °C(Predicted)
Density: 1.307 · 1.307±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: solid
pka: 15.12 · 15.12±0.20(Predicted)
color: Yellow
InChI: InChI=1S/C8H8N2O/c9-6-1-2-7-5(3-6)4-10-8(7)11/h1-3H,4,9H2,(H,10,11)
InChIKey: RGJCJWXNNDARPQ-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=C(N)C=C2)CN1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P271-P280
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H332 (33.3%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

Safety data

hs_code: 2933998090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P261-P271-P280

Chemistry & industry

Applications

Uses5-Aminoisoindolin-1-one is used in the synthesis of a novel potent glycoprotein IIb-IIIa (GP IIb-IIIa) receptor antagonist based on the isoindolone skeleton.