4-(2-Thienyl)Butyric Acid

HCID 78386
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
4653-11-6
Standard SMILES
O=C(O)CCCc1cccs1
InChIKey
VYTXLSQVYGNWLV-UHFFFAOYSA-N
Molecular formula
C8H10O2S
Average molar mass
170.23 g/mol
Monoisotopic mass
170.04015056

Overview

4-(2-thienyl)butyric acid is a monocarboxylic acid that is butyric acid bearing a 2-thienyl group at position 4. It has a role as a hapten. It is a monocarboxylic acid and a member of thiophenes. It is functionally related to a butyric acid.

Names & identifiers

Preferred name
4-(2-Thienyl)Butyric Acid
IUPAC
4-thiophen-2-ylbutanoic acid
English name
4-(2-THIENYL)BUTYRIC ACID
Molecular formula
C8H10O2S
Molecular weight
170.23

Names & synonyms

4-(2-Thienyl)butyric acid4653-11-62-Thiophenebutanoic acid4-(2-Thienyl)butanoic acidCHEBI:40114VLB4C9G6WYDTXSID70196868RefChem:970894-TByADTXCID10119359225-090-04-(thiophen-2-yl)butanoic acid
Show more names
4-(2-thienyl)butyricaciThiophene-2-butanoic acid2-(2-THIENYL)BUTYRIC ACID4-(2-Thienyl)butyricacid,98+%4-(2-Thienyl)butyric acid, GC 97%
4-thiophen-2-ylbutanoic acid2-Thiophenebutyric acid4-Thiophen-2-yl-butyric acidMFCD000054634-thien-2-ylbutanoic acid4-(2-thienyl)-butyric acidgamma-(alpha-thienyl)butyricacid4-(2-Thienyl)butyric acid, 98%

Database identifiers

CAS
4653-11-6
PubChem CID
78386
DTXSID
DTXSID70196868
ChEMBL
CHEMBL1230333
ChEBI
CHEBI:40114
UNII
VLB4C9G6WY
EC Number
225-090-0
Nikkaji
J205D

Properties

Computed structural properties

XLogP
1.8
Topological polar surface area
65.5 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
4
Heavy atoms
11

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

Physicochemical properties

Melting point
13.5 · 13.5-15 °C
Boiling point
122 °C · 122°C 0,3mm
Density
1.169 g/mL · 1.169 g/mL at 25 °C(lit.)
refractive index
20 · n20/D 1.532(lit.)
Flash point
230 °F · >230 °F
storage temp.
Keep in dark place,Sealed in dry,Room Temperature

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (97.8%): 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 45 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 (97.8%)

Safety data

PPE
Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
hs_code
29309099
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications · 1 item

Uses2-Thiophenebutanoic Acid is used to prepare cell-penetrating peptide α-keto-amide calpain inhibitors as potential treatment for muscular dystrophy. it is also used to prepare isochroman carboxylic acid derivatives as potential anti-diabetic agents.

Upstream & downstream products

Suppliers77 total

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Additional notes

DefinitionChEBI: A monocarboxylic acid that is butyric acid bearing a 2-thienyl group at position 4.

Related reactions

37 records
New reaction record

Compound notes

Loading…