3-(3,4-Dimethoxyphenyl)propionic acid

HCID 75019CAS 2107-70-2
Substructure searchFind similar structures

Basic information

Standard SMILES
COc1ccc(CCC(=O)O)cc1OC
InChIKey
LHHKQWQTBCTDQM-UHFFFAOYSA-N
Molecular formula
C11H14O4
Average molar mass
210.23 g/mol
Monoisotopic mass
210.08920893

Overview

3-(3,4-dimethoxyphenyl)propanoic acid is a monocarboxylic acid that is propanoic acid substituted by a 3,4-dimethoxyphenyl group at position 3. It is a monocarboxylic acid and a dimethoxybenzene. It is functionally related to a propionic acid.

Names & identifiers

Preferred name
3-(3,4-Dimethoxyphenyl)propionic acid
IUPAC
3-(3,4-dimethoxyphenyl)propanoic acid
English name
3,4-Dimethoxyhydrocinnamic acid
Molecular formula
C11H14O4
Molecular weight
210.23

Names & synonyms

2107-70-23-(3,4-Dimethoxyphenyl)propionic acid3-(3,4-Dimethoxyphenyl)propanoic acidBenzenepropanoic acid, 3,4-dimethoxy-6XO32ZSP1D3,4-DIMETHOXYBENZENEPROPIONIC ACIDNSC-760433,4-DIMETHOXYBENZENEPROPANOIC ACID3,4-dimethoxy-alpha-beta-dihydrocinnamic acidCHEBI:44235DTXSID70175294EINECS 218-288-3
Show more names
AKOS 219-05AKOS BC-2703AKOS BBS-00007898Donepezil Impurity 34LABOTEST-BB LT004536373-(3,4-Dimethoxyphenyl)DiMethoxyphenyl)propionic ac
NSC 76043HYDROCINNAMIC ACID, 3,4-DIMETHOXY-.BETA.-(3,4-DIMETHOXYPHENYL)PROPIONIC ACIDRefChem:491464DTXCID1097785beta-(3,4-dimethoxyphenyl)propionic acid218-288-3InChI=1/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13

Database identifiers

CAS
2107-70-2
PubChem CID
75019
DTXSID
DTXSID70175294
ChEMBL
CHEMBL458049
ChEBI
CHEBI:44235
UNII
6XO32ZSP1D
EC Number
218-288-3
Nikkaji
J149.885A

Properties

Computed structural properties

XLogP
1.2
Topological polar surface area
55.8 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
5
Heavy atoms
15

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

Physicochemical properties

Melting point
96 · 96-97 °C(lit.)
Boiling point
309.75 °C · 309.75°C (rough estimate)
Density
1.1922 · 1.1922 (rough estimate)
refractive index
1.5384 · 1.5384 (estimate)
storage temp.
Sealed in dry,Room Temperature
solubility
DMSO, Water

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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 6 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 CategoriesSkin Irrit. 2 (100%)

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
hs_code
29189090
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications · 3 items

Uses3-(3,4-Dimethoxyphenyl)propanoic Acid is one of the novel circulating coffee metabolites in human plasma.

Uses3-(3,4-Dimethoxyphenyl)propionic acid was used in screening of short-chain fatty acid derivatives for the ability to induce γ globin gene expression in reporter assays and erythropoiesis in vivo.

General Description3-(3,4-Dimethoxyphenyl)propionic acid (3,4-Dimethoxyhydrocinnamic acid) forms complex with copper (II).

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]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]

Additional notes

DefinitionChEBI: A monocarboxylic acid that is propanoic acid substituted by a 3,4-dimethoxyphenyl group at position 3.

Related reactions

57 records
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Linked notes

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