CAS 3676-85-5 4-Aminophthalimide (HCID 72915)

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Basic information

CAS: 3676-85-5
Standard SMILES: Nc1ccc2c(c1)C(=O)NC2=O
InChIKey: PXRKCOCTEMYUEG-UHFFFAOYSA-N
Molecular formula: C8H6N2O2
Average molar mass: 162.15 g/mol
Monoisotopic mass: 162.04292744

Names & identifiers

Preferred name: 4-Aminophthalimide
IUPAC: 5-aminoisoindole-1,3-dione
English name: 4-Aminophthalimide
Molecular formula: C8H6N2O2
Molecular weight: 162.15

Names & synonyms

4-Aminophthalimide3676-85-51H-Isoindole-1,3(2H)-dione, 5-amino-DTXSID8063127RefChem:438836DTXCID0039227222-948-65-Aminoisoindoline-1,3-dione5-Amino-1H-isoindole-1,3(2H)-dione5-Amino-isoindole-1,3-dione5-aminoisoindole-1,3-dionePhthalimide, 4-amino-

Show more names

RMA-93AKOS 92231Roxadustat-0034-Amino-phthalamide5-AMINO PHTHALIMIDETIMTEC-BB SBB001589OTAVA-BB BB0111070393SPECS AE-641/30105046

MFCD000418545-Amino-2,3-Dihydro-1H-Isoindole-1,3-DioneEN300-025365-amino-2H-benzo[c]azolidine-1,3-dione5-AminophthalimideEINECS 222-948-6NSC 25173Oprea1_375068

Database identifiers

CAS: 3676-85-5
PubChem CID: 72915
DTXSID: DTXSID8063127
EC Number: 222-948-6
Nikkaji: J40.150A

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 72.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 239

Physicochemical properties

Melting point: 290 °C · 290 °C
Boiling point: 288.82 °C · 288.82°C (rough estimate)
Density: 1.3264 · 1.3264 (rough estimate)
refractive index: 1.577 · 1.5770 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 10.75 · 10.75±0.20(Predicted)
form: solid
Appearance: Light yellow to yellow Solid
InChI: 1S/C8H6N2O2/c9-4-1-2-5-6(3-4)8(12)10-7(5)11/h1-3H,9H2,(H,10,11,12)
InChIKey: PXRKCOCTEMYUEG-UHFFFAOYSA-N
SMILES: Nc1ccc2C(=O)NC(=O)c2c1
CAS DataBase Reference: 3676 · 3676-85-5(CAS DataBase Reference)
NIST Chemistry Reference: 4 · 4-Aminophthalimide(3676-85-5)
EPA Substance Registry System: 1 H-Isoindole-1,3 · 1H-Isoindole-1,3(2H)-dione, 5-amino- (3676-85-5)

Safety & regulation

Safety data

wgk: WGK 3
tsca: TSCA listed
hs_code: 29251900
risk_code: 36/37/38-43-36-25
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xi,T
safety_code: 24/25-45-36/37-26
hazard_class: IRRITANT
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H301-H317-H319-H412
Hazard Classifications: Acute Tox. 3 OralAquatic Chronic 3Eye Irrit. 2Skin Sens. 1
Precautionary statements: P261-P273-P280-P301+P310-P302+P352-P305+P351+P338