Basic information
- CAS
2818-66-8- Standard SMILES
Nc1ccc2[nH]c(=S)[nH]c2c1- InChIKey
BXDMTLVCACMNJO-UHFFFAOYSA-N- Molecular formula
- C7H7N3S
- Average molar mass
- 165.22 g/mol
- Monoisotopic mass
- 165.03606822
Names & identifiers
- Preferred name
- 6-Amino-2-mercaptobenzimidazole
- IUPAC
- 5-amino-1,3-dihydrobenzimidazole-2-thione
- English name
- 5-Amino-2-benzimidazolethiol
- Molecular formula
- C7H7N3S
- Molecular weight
- 165.22
Names & synonyms
2818-66-85-Amino-2-mercaptobenzimidazole5-Amino-2-benzimidazolethiol5-Amino-1H-benzo[d]imidazole-2-thiol5-Aminobenzimidazole-2-thiol2H-Benzimidazole-2-thione, 5-amino-1,3-dihydro-2-Benzimidazolethiol, 5-amino-6-Amino-2-mercaptobenzimidazole5-amino-1,3-dihydro-2H-benzimidazole-2-thioneNSC 398498S1PF37NBNSC-3984
Show more names
Ilaprazole Intermediate 32-sulfo-5-amino Benzimidazole5-AMINO-2-MERCAPTOBENZIMIDAZO2-mercapto-5-amino benzimidazole5-AMINO-1H-BENZIMIDAZOLE-2-THIOL6-Amino-1H-benzimidazole-2-thiol
EINECS 220-574-8DTXSID30626512-BENZIMIDAZOLETHIOL, 5(OR 6)-AMINO-5-AMINO-1H-BENZO(D)IMIDAZOLE-2-THIOL2-MERCAPTO-1H-BENZO(D)IMIDAZOL-5-AMINERefChem:540156DTXCID60377745-amino-1,3-dihydrobenzimidazole-2-thione
Database identifiers
- CAS
2818-66-8- PubChem CID
- 2734002
- DTXSID
DTXSID3062651- ChEMBL
CHEMBL1708656- UNII
- 98S1PF37NB
- EC Number
- 220-574-8
- Nikkaji
- J306.757B
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 82.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 183
Physicochemical properties
- Melting point
- 240 · 240-244 °C (lit.)
- Boiling point
- 356.8 · 356.8±44.0 °C(Predicted)
- Density
- 1.2404 · 1.2404 (rough estimate)
- refractive index
- 1.5605 · 1.5605 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- DMSO (Slightly), Methanol (Slightly, Heated)
- form
- powder to crystal
- pka
- 10.44 · 10.44±0.30(Predicted)
- color
- Light yellow to Amber to Dark green
- Stability
- Stable under recommended storage conditions., Stable Under Recommended Storage C
- InChI
- InChI=1S/C7H7N3S/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,8H2,(H2,9,10,11)
- InChIKey
- BXDMTLVCACMNJO-UHFFFAOYSA-N
- SMILES
- C1(=S)NC2=CC=C(N)C=C2N1
- CAS DataBase Reference
- 2818 · 2818-66-8(CAS DataBase Reference)
Safety & regulation
GHS classification
GHS Classification
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 46 reports by companies from 6 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
- tsca
- TSCA listed
- hs_code
- 2933998090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- 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-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2H-Benzimidazole-2-thione, 5-amino-1,3-dihydro-: ACTIVE
Applications
UsesCompounds with a benzimidazole structure, led by omeprazole, can inhibit the acid secretion of gastric parietal cells induced by any stimulus, thus inhibiting the final step of gastric acid being pumped from the parietal cells into the gastric lumen, and therefore have the best therapeutic effect. 5-Amino-2-mercaptobenzimidazole, as an important starting material or intermediate for this type of drug, has a huge market demand.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
1 records
Compound notes
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