Ethyl 2,4-dimethylnicotinate

HCID 736245

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 37669-78-6
Standard SMILES: CCOC(=O)c1c(C)ccnc1C
InChIKey: DIZHKKYVLBSXAW-UHFFFAOYSA-N
Molecular formula: C10H13NO2
Average molar mass: 179.22 g/mol
Monoisotopic mass: 179.09462866

Names & identifiers

Preferred name: Ethyl 2,4-dimethylnicotinate
IUPAC: ethyl 2,4-dimethylpyridine-3-carboxylate
English name: Ethyl 2,4-dimethylpyridine-3-carboxylate
Molecular formula: C10H13NO2
Molecular weight: 179.22

Names & synonyms

ethyl 2,4-dimethylnicotinate37669-78-6ethyl 2,4-dimethylpyridine-3-carboxylateMFCD000519623-Pyridinecarboxylic acid, 2,4-dimethyl-, ethyl ester2,4-Dimethylpyridine-3-carboxylic acid ethyl esterSCHEMBL3065692,4-DIMETHYL-3-PYRIDINECARBOXLIC ACID ETHYL ESTERDTXSID40352974DIZHKKYVLBSXAW-UHFFFAOYSA-N2,4-dimethyl-3-carboethoxypyridineCL0003

Show more names

LABOTEST-BB LT00455664ETHYL-2,4-DIMETHYL NICOTINATE2,4-dimethyl-3-pyridinecarboxylateEthyl 2,4-dimethylpyridin-3-carboxylateETHYL 2,4-DIMETHYL-3-PYRIDINECARBOXYLATE5-ethyl-2,4-dimethyl-3-pyridinecarboxylateETHYL 2,4-DIMETHYLPYRIDINE-3-CARBOXYLATE 96%

SBB0580413-Ethoxycarbonyl-2,4-dimethylpyridineAKOS0062284392,4-Dimethylnicotinic acid ethyl esterCS-W017269FS-2716SB211442,4-dimethyl-nicotinic acid ethyl ester

Database identifiers

CAS: 37669-78-6
PubChem CID: 736245
DTXSID: DTXSID40352974

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 39.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 182

Physicochemical properties

Boiling point: 116 · 116-118°C 10mm
Density: 1.056 · 1.056
refractive index: 1.498 · 1.4980
Flash point: 116 · 116-118°C/10mm
storage temp.: Inert atmosphere,Room Temperature
pka: 4.67 · 4.67±0.18(Predicted)
Appearance: Light yellow to light brown Liquid
Water Solubility: Slightly soluble in water.
BRN: 133910 · 133910
InChI: InChI=1S/C10H13NO2/c1-4-13-10(12)9-7(2)5-6-11-8(9)3/h5-6H,4H2,1-3H3
InChIKey: DIZHKKYVLBSXAW-UHFFFAOYSA-N
SMILES: C1(C)=NC=CC(C)=C1C(OCC)=O
CAS DataBase Reference: 37669 · 37669-78-6(CAS DataBase Reference)
Safety Statements: 24 · 24/25
HS Code: 2933399990 · 2933399990

Safety & regulation

Safety data

hs_code: 2933399990
safety_code: 24/25

Chemistry & industry

Applications

UsesIt is employed in the design, synthesis, and evaluation of a family of propargyl pyridinyl ethers as potential cytochrome p450 inhibitors.

Upstream & downstream products

Downstream products

3-Pyridinemethanol,2,4-dimethyl-(9CI)ethyl 6-chloro-2-(chloroMethyl)-4-Methylnicotinate

Suppliers67 total

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]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

合肥曼奇诺生物医药技术有限公司19719236623 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Related reactions

9 records

New reaction record

HRID 1691 reaction equation

HRID 1691As reactantuspto-grants-1998_03

HRID 88801 reaction equation

HRID 88801As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 187043 reaction equation

HRID 187043As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 418997 reaction equation

HRID 418997As reactantuspto-grants-2012_01

HRID 577194 reaction equation

HRID 577194As reactantuspto-grants-2015_05

HRID 630236 reaction equation

HRID 630236As reactantuspto-grants-2016_04

HRID 1438438 reaction equation

HRID 1438438As reactantuspto-grants-2009_11

HRID 1711154 reaction equation

HRID 1711154As reactantuspto-grants-2010_09

Compound notes

Loading…