5-Amino-2-hydroxybenzimidazole (HCID 66765)

Names & identifiers

Preferred name: 5-Amino-2-hydroxybenzimidazole
IUPAC: 5-amino-1,3-dihydrobenzimidazol-2-one
English name: 5-Amino-1,3-dihydro-2H-benzimidazol-2-one
Molecular formula: C7H7N3O
Molecular weight: 149.15

Names & synonyms

95-23-85-Amino-1,3-dihydro-2H-benzimidazol-2-one5-amino-1,3-dihydrobenzimidazol-2-one2H-Benzimidazol-2-one, 5-amino-1,3-dihydro-5-Amino-2-benzimidazolinone5-amino-1H-benzo[d]imidazol-2(3H)-one5-amino-2-hydroxybenzimidazoleEINECS 202-401-83V3FDT3X0MEC 202-401-82-BENZIMIDAZOLINONE, 5-AMINO-DTXSID5059119

Show more names

5-AMINOBENZIMIDAZOLONE5(6)-AMINOBENZOIMIDAZOLONE5-AMINO-1,3-DIHYDRO-BENZOIMIDAZOL-2-ONE7-AMINO-3,4-DIHYDRO-1H-QUINOXALIN-2-ONEAKOS BBS-000064875-aminobenzimdazolone5-Nitro benzimidazoloneIlaprazole Impurity 1705-AMINOBENZIMIDAZOLINONE5-Aminobenzimidazolone,98%

2-HYDROXY-5-AMINOBENZIMIDAZOLE5-AMINO-2(3H)-BENZIMIDAZOLONE5-AMINO-1H-BENZIMIDAZOL-2(3H)-ONE5-AMINO-1H-BENZO(D)IMIDAZOL-2(3H)-ONE2-OXO-2,3-DIHYDRO-1H-BENZIMIDAZOL-5-AMINE5-AMINO-2-OXO-2,3-DIHYDRO-1H-BENZIMIDAZOLERefChem:532189DTXCID8048949

Database identifiers

CAS: 95-23-8
PubChem CID: 66765
DTXSID: DTXSID5059119
UNII: 3V3FDT3X0M
EC Number: 202-401-8
Nikkaji: J26.613B

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 67.2 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 183

Physicochemical properties

Melting point: 300 °C · >300 °C
Boiling point: 201.4 · 201.4±19.0 °C(Predicted)
Density: 1.363 · 1.363±0.06 g/cm3(Predicted)
vapor pressure: 0.001 Pa · 0.001Pa at 20℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: Powder
pka: 11.8 · 11.80±0.30(Predicted)
color: White to Amber to Dark purple
InChI: InChI=1S/C7H7N3O/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,8H2,(H2,9,10,11)
InChIKey: BCXSVFBDMPSKPT-UHFFFAOYSA-N
SMILES: C1(=O)NC2=CC=C(N)C=C2N1
LogP: -0.33 at · -0.33 at 23℃ and pH6.5-7.5
CAS DataBase Reference: 95 · 95-23-8(CAS DataBase Reference)
FDA UNII: 3 V3FDT3X0M · 3V3FDT3X0M
EPA Substance Registry System: 2 H-Benzimidazol-2-one, · 2H-Benzimidazol-2-one, 5-amino-1,3-dihydro- (95-23-8)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 305 · P305+P351+P338
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-36-22
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (18.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (25%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H412 (87.5%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 16 reports by companies from 6 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

Regulatory InformationStatus: Active Update: 06-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/1949

Hazard Classes and CategoriesAcute Tox. 4 (18.8%)；Eye Irrit. 2 (25%)；Aquatic Chronic 3 (87.5%)

Regulatory information

Regulatory InformationStatus: Active Update: 06-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/1949

Safety data

wgk: 3
tsca: TSCA listed
hs_code: 2933998090
risk_code: 36/37/38-36-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36/37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H319
REACH Registrations: Active
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
Precautionary statements: P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing Information2H-Benzimidazol-2-one, 5-amino-1,3-dihydro-: ACTIVE

Applications

Uses5-Amino-2-hydroxybenzimidazole is an important reagent in the discovery of potent and selective non-nucleotide small molecule inhibitors of CD73