1H-Pyrrole-2-carboxylic acid, 3,5-dimethyl-, ethyl ester

HCID 137477CAS 2199-44-2
Substructure searchFind similar structures

Basic information

Standard SMILES
CCOC(=O)c1[nH]c(C)cc1C
InChIKey
IZSBSZYFPYIJDI-UHFFFAOYSA-N
Molecular formula
C9H13NO2
Average molar mass
167.2 g/mol
Monoisotopic mass
167.09462866

Overview

Ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate is a member of pyrroles.

Names & identifiers

Preferred name
1H-Pyrrole-2-carboxylic acid, 3,5-dimethyl-, ethyl ester
IUPAC
ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate
English name
Ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate
Molecular formula
C9H13NO2
Molecular weight
167.21

Names & synonyms

2199-44-23,5-Dimethyl-1H-pyrrole-2-carboxylic acid ethyl ester1H-Pyrrole-2-carboxylic acid, 3,5-dimethyl-, ethyl esterDTXSID40176410NSC 121772NSC 10763RefChem:439211DTXCID7098901624-325-8InChI=1/C9H13NO2/c1-4-12-9(11)8-6(2)5-7(3)10-8/h5,10H,4H2,1-3HEthyl 3,5-dimethyl-1H-pyrrole-2-carboxylateEthyl 3,5-dimethyl-2-pyrrolecarboxylate
Show more names
BUAT-51089BUTTPARK 36\18-23RARECHEM AL BI 10132-Carboethoxy-3,5-dimethylpyrrole2-Ethoxycarbonyl-3,5-dimethylpyrrole2,4-Dimethyl-5-(ethoxycarbonyl)pyrrole
Ethyl 3,5-dimethylpyrrole-2-carboxylateMFCD000106453,5-dimethyl-1h-pyrrole-2-carboxylic acidethyl esterF1443-61372,4-dimethyl-5-carbethoxypyrroleCHEBI:1947782,4-Dimethyl-5-carbethoxy-pyrrole3,5-Dimethyl-2-pyrrolecarboxylic Acid Ethyl Ester

Database identifiers

CAS
2199-44-2
PubChem CID
137477
DTXSID
DTXSID40176410
ChEBI
CHEBI:194778
EC Number
624-325-8
Nikkaji
J121.881F

Properties

Computed structural properties

XLogP
2
Topological polar surface area
42.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
3
Heavy atoms
12

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point
122 · 122-126 °C
Boiling point
135 · 135-136 °C (10 mmHg)
Density
1.1222 · 1.1222 (rough estimate)
refractive index
1.468 · 1.4680 (estimate)
storage temp.
Sealed in dry,Room Temperature
pka
16.27 · 16.27±0.50(Predicted)

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 42 reports by companies from 5 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

wgk
3
hs_code
29339900
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi

Chemistry & industry

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]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

Additional notes

DefinitionChEBI: Ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate is a member of pyrroles.

Related reactions

36 records
New reaction record

Linked notes

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