5-methoxy-1H-benzimidazole

HCID 78598

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Basic information

CAS: 4887-80-3
Standard SMILES: COc1ccc2nc[nH]c2c1
InChIKey: ILMHAGCURJPNRZ-UHFFFAOYSA-N
Molecular formula: C8H8N2O
Average molar mass: 148.16 g/mol
Monoisotopic mass: 148.06366288

Names & identifiers

Preferred name: 5-methoxy-1H-benzimidazole
IUPAC: 6-methoxy-1H-benzimidazole
English name: 5-Methoxybenzimidazole
Molecular formula: C8H8N2O
Molecular weight: 148.16

Names & synonyms

5-METHOXYBENZIMIDAZOLE4887-80-35-Methoxy-1H-benzimidazole5-methoxy-benzimidazoleEINECS 225-502-9Y9FY4BD73MDTXSID601976226-methoxy-1H-1,3-benzodiazoleRefChem:536589DTXCID20120113225-502-95-methoxy-1H-benzo[d]imidazole

Show more names

BUTTPARK 146\15-761H-Benzimidazole,5-methEsomeprazole Impurity 1065-Methoxybenzimidazole,97%5-Methoxybenzimidazole 97%5-Methoxybenzimidazole,99%5-Methoxy-1H-benzoiMidazole

6-methoxy-1H-benzimidazole1H-Benzimidazole, 5-methoxy-MFCD002725261H-Benzimidazole, 6-methoxy-5-methoxy-1H-bezimidazoleSCHEMBL225931CHEMBL449325AKOS006243257

Database identifiers

CAS: 4887-80-3
PubChem CID: 78598
DTXSID: DTXSID60197622
ChEMBL: CHEMBL449325
UNII: Y9FY4BD73M
EC Number: 225-502-9
Nikkaji: J262.512A

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 37.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 140

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

Physicochemical properties

Melting point: 121 · 121-126 °C (lit.)
Boiling point: 190 · 190-195 °C(Press: 0.03 Torr)
Density: 1.244 · 1.244±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: solid
pka: 13.12 · 13.12±0.10(Predicted)
color: Light brown to brown
InChI: InChI=1S/C8H8N2O/c1-11-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)
InChIKey: ILMHAGCURJPNRZ-UHFFFAOYSA-N
SMILES: C1NC2=CC(OC)=CC=C2N=1
CAS DataBase Reference: 4887 · 4887-80-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338-P280a-P304+P340-P405-P501a
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 26 · 26-36-24/25
WGK Germany: 3 · 3
HS Code: 29332990 · 29332990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29332990
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36-24/25
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P305+P351+P338-P280a-P304+P340-P405-P501a

Chemistry & industry

Applications

Uses6-Methoxy-1H-benzimidazole has been studied for its anti-proliferative activity, and a preliminary in vivo toxicity study against a panel of non-small cell lung cancer cell lines.