Basic information
- CAS
6017-11-4- Standard SMILES
O=C(O)CSCc1nc2ccccc2[nH]1- InChIKey
BLUMZAJRPJMXSA-UHFFFAOYSA-N- Molecular formula
- C10H10N2O2S
- Average molar mass
- 222.27 g/mol
- Monoisotopic mass
- 222.04629874
Names & identifiers
- Preferred name
- (2-Benzimidazolylmethylthio)-acetic acid
- IUPAC
- 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetic acid
- English name
- [(1H-benzimidazol-2-ylmethyl)thio]acetic acid
- Molecular formula
- C10H10N2O2S
- Molecular weight
- 222.27
Names & synonyms
(2-BENZIMIDAZOLYLMETHYLTHIO)-ACETIC ACIDRefChem:395416637-359-36017-11-4[(1H-benzimidazol-2-ylmethyl)thio]acetic acid2-(((1H-Benzo[d]imidazol-2-yl)methyl)thio)acetic acid2-CarboxymethylthiomethylbenzimidazoleMFCD000226822-{[(1H-1,3-benzodiazol-2-yl)methyl]sulfanyl}acetic acid2-(1H-benzimidazol-2-ylmethylsulfanyl)acetic acid2-[(1H-Benzimidazol-2-ylmethyl)thio]acetic acidNSC-122298
Show more names
2-(1H-benzimidazol-2-ylmethylthio)acetic acidAcetic acid, 2-[(1H-benzimidazol-2-ylmethyl)thio]-2-(1H-benzimidazol-2-ylmethylsulfanyl)ethanoic acid
Acetic acid, [(2-benzimidazolylmethyl)thio]-[(1H-Benzimidazol-2-ylmethyl)sulfanyl]acetic acidAcetic acid, [(1H-benzimidazol-2-ylmethyl)thio]-{[(1H-Benzimidazol-2-yl)methyl]sulfanyl}acetic acidNSC122298Oprea1_044384MLS001002232PS76Q837FH
Database identifiers
- CAS
6017-11-4- PubChem CID
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 91.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 237
Experimental & physicochemical properties
Solubility31.7 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 192 · 192-194 °C(Solvent: Water)
- Boiling point
- 514.851 · 514.851±35.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.453 · 1.453±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 5.46 · 5.46 (pKa2)(Solvent: Tetramethylammonium hydroxide)
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Danger
- Hazard statements
- 318 · H318-H335-H302-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310-P264-P270-P301+P312-P330-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05
- Hazard statements
- H318-H335-H302-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310-P264-P270-P301+P312-P330-P501
Chemistry & industry
Suppliers1 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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