4-(4-Methoxyphenyl)butyric acid

HCID 78280CAS 4521-28-2
Substructure searchFind similar structures

Basic information

Standard SMILES
COc1ccc(CCCC(=O)O)cc1
InChIKey
LZHMNCJMXQKSBY-UHFFFAOYSA-N
Molecular formula
C11H14O3
Average molar mass
194.23 g/mol
Monoisotopic mass
194.09429431

Names & identifiers

Preferred name
4-(4-Methoxyphenyl)butyric acid
IUPAC
4-(4-methoxyphenyl)butanoic acid
English name
4-(4-Methoxyphenyl)butyric acid
Molecular formula
C11H14O3
Molecular weight
194.23

Names & synonyms

4-(4-Methoxyphenyl)butyric acidEINECS 224-849-3NSC 407553DTXSID80196435RefChem:514334DTXCID90118926224-849-34521-28-24-(4-Methoxyphenyl)butanoic acidBenzenebutanoic acid, 4-methoxy-MFCD000044044-Methoxybenzenebutanoic acid
Show more names
4-(4-Methoxyphenyl)b4-methoxyphenylbutyricacid4-Methoxybenzenebutyric acid4-(4-Methoxyphenyl)butyricaci4-(p-methoxyphenyl)butyricacidAllisartan Isoproxil Impurity 22
butanoic acid, 4-(4-methoxyphenyl)-NSC-407553AC-3356M2037Q634095794-(4-Methoxyphenyl) Butyric Acid4-(4-Methoxyphenyl)butyricacid2-naph

Database identifiers

CAS
4521-28-2
PubChem CID
78280
DTXSID
DTXSID80196435
ChEMBL
CHEMBL2437107
UNII
ZTB8R8QC7J
EC Number
224-849-3
Nikkaji
J136.415D

Properties

Computed structural properties

XLogP
2.3
Topological polar surface area
46.5 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
5
Heavy atoms
14

Experimental & physicochemical properties

SpringerMaterials PropertiesFusion temperature
LogP2.33

Physicochemical properties

Melting point
56 · 56-59 °C (lit.)
Boiling point
196 °C · 196 °C / 10mmHg
Density
1.116 · 1.116±0.06 g/cm3(Predicted)
storage temp.
Sealed in dry,Room Temperature
solubility
Slightly soluble in methanol. Insoluble in chloroform.
form
Powder

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 31-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20914
Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
hs_code
29189900
Signal word
Warning
Symbol(GHS)
GHS07
safety_code
22-24/25

Chemistry & industry

Applications

Uses4-(4-Methoxyphenyl)butyric acid on demethylation with pyridinium hydrochloride affords 4-hydroxyphenylbutyric acid, a key starting material for the synthesis of preclinical candidate LY518674.

Upstream & downstream products

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

Related reactions

53 records
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Linked notes

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