6H-thieno[2,3-b]pyrrole-5-carboxylic acid
Basic information
- CAS
51856-25-8- Standard SMILES
O=C(O)c1cc2ccsc2[nH]1- InChIKey
SEPXFZLYPWFMSY-UHFFFAOYSA-N- Molecular formula
- C7H5NO2S
- Average molar mass
- 167.19 g/mol
- Monoisotopic mass
- 167.00409958
Names & identifiers
- Preferred name
- 6H-thieno[2,3-b]pyrrole-5-carboxylic acid
- IUPAC
- 6H-thieno[2,3-b]pyrrole-5-carboxylic acid
- English name
- 6H-Thieno[2,3-b]pyrrole-5-carboxylic acid
- Molecular formula
- C7H5NO2S
- Molecular weight
- 167.19
Names & synonyms
6H-thieno[2,3-b]pyrrole-5-carboxylic acid51856-25-8DTXSID304695656H-thieno(2,3-b)pyrrole-5-carboxylic acidRefChem:309805DTXCID80420383853-572-6DAO-IN-1MFCD02664526CHEMBL4963054ZAorb2944176
Show more names
SCHEMBL1244615SEPXFZLYPWFMSY-UHFFFAOYSA-NBCA85625thieno[2,3-b]pyrrole-5-carboxylicBDBM50260727EBC-06303AKOS015901405HY-W037417
Database identifiers
- CAS
51856-25-8- PubChem CID
- 11622394
- DTXSID
DTXSID30469565- ChEMBL
CHEMBL496305- EC Number
- 853-572-6
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 81.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 185
Physicochemical properties
- Melting point
- 207 °C · 207 °C (decomp)
- Boiling point
- 437.4 · 437.4±25.0 °C(Predicted)
- Density
- 1.609 · 1.609±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Storage temp. 2-8°C
- form
- Solid
- pka
- 4.37 · 4.37±0.30(Predicted)
- color
- Light brown to brown
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319-H315-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 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
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H319-H315-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
UsesDAO-IN-1 is a potent inhibitor of D-amino acid oxidase (DAO) with an IC50 value of 269 nM. DAO is an enzyme responsible for D-serine metabolism, D-serine is a co-agonist of NMDA receptors[1].
Related reactions
3 records
Compound notes
Loading…