Basic information
- CAS
5928-51-8- Standard SMILES
O=C(O)CCc1cccs1- InChIKey
MJPVYTKZYZPIQA-UHFFFAOYSA-N- Molecular formula
- C7H8O2S
- Average molar mass
- 156.2 g/mol
- Monoisotopic mass
- 156.0245005
Overview
See also: 3-(2-Thienyl) propionic acid (annotation moved to).
Names & identifiers
- Preferred name
- 3-(2-Thienyl)propanoic acid
- IUPAC
- 3-thiophen-2-ylpropanoic acid
- English name
- 3-(2-THIENYL)PROPIONIC ACID
- Molecular formula
- C7H8O2S
- Molecular weight
- 156.2
Names & synonyms
3-(2-THIENYL)PROPANOIC ACIDDTXSID30351552RefChem:1066627DTXCID603026185928-51-83-(2-Thienyl)propionic acid2-thiophenepropanoic acid2-Thiophenepropionic acid3-(thiophen-2-yl)propanoic acid3-thiophen-2-ylpropanoic acidMFCD00047093Eprosartan USP RC B
Show more names
AKOS B029955BUTTPARK 51\07-232-Thiophenepropanoic acid.3-(2-Thienyl)propionic 3-(2-THIENYL)PROPOINIC ACID
Maybridge3_005592thiolpropionic acidEprosartan USP Rc B3-(2-Thienyl)propionicacidSCHEMBL6549853-thiophen-2-ylpropionic acid3-(2-thienyl) propanoic acidorb3030202
Database identifiers
- CAS
5928-51-8- PubChem CID
- 703169
- DTXSID
DTXSID30351552- Nikkaji
- J569.061G
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 65.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 125
Physicochemical properties
- Melting point
- 46 · 46-49 °C(lit.)
- Boiling point
- 250.45 °C · 250.45°C (rough estimate)
- Density
- 1.2474 · 1.2474 (rough estimate)
- refractive index
- 1.546 · 1.5460 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- form
- Crystals or Needles
- pka
- 4.47 · 4.47±0.10(Predicted)
- color
- White to beige
- InChI
- 1S/C7H8O2S/c8-7(9)4-3-6-2-1-5-10-6/h1-2,5H,3-4H2,(H,8,9)
- InChIKey
- MJPVYTKZYZPIQA-UHFFFAOYSA-N
- SMILES
- OC(=O)CCc1cccs1
- CAS DataBase Reference
- 5928 · 5928-51-8(CAS DataBase Reference)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 5 · GHS05
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29309099
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- Storage Class
- 8A - Combustible corrosive hazardous materials
- Hazard statements
- H314
- Hazard Classifications
- Skin Corr. 1B
- Precautionary statements
- P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
Chemistry & industry
Applications
Uses3-(Thiophen-2-yl)propionic Acid (Eprosartan USP Related Compound B) is an intermediate in the synthesis of Eprosartan (E590100), a prototype of the imidazoleacrylic acid angiotensin II receptor antagonists used as an antihypertensive agent.
Uses3-(2-THIENYL)PROPIONIC ACID is an intermediate in the synthesis of Eprosartan (E590100), a prototype of the imidazoleacrylic acid angiotensin II receptor antagonists used as an antihypertensive ag ent.
Upstream & downstream products
Upstream raw materials
Suppliers80 total
上海康恩博医药科技有限公司17510465506 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
河南赢创生物科技有限公司16650615803 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.
Related reactions
35 records
Compound notes
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