Nicotinic acid - 7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (1:1)

Basic Information

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CAS Number

437-74-1

Molecular Formula

C19H26N6O6

Molecular Weight

434.45 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Physical State

Powder

Melting Point

180-189°C

Boiling Point

589.3 °C at 760 mmHg

Flash Point

310.2 °C

SMILES

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CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)CCO)O.C1=CC(=CN=C1)C(=O)O

InChI

InChI=1S/C13H21N5O4.C6H5NO2/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2;8-6(9)5-2-1-3-7-4-5/h8-9,19-20H,4-7H2,1-3H3;1-4H,(H,8,9)

InChIKey

GEPMAHVDJHFBJI-UHFFFAOYSA-N

LogP

-1.5014999999999976

Topological Polar Surface Area

155.71 Å²

Hydrogen Bond Donor/Acceptor

3 / 12

Complexity

548

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Hazard Class

Class IRRITANT Class IRRITANT

Synonyms & References

English

HMS2230J12
Nicotinato de xantinol [INN-Spanish]
Tox21_110866
HMS3371O12
MLS000028609
7-{2-Hydroxy-3-[(2-hydroxyethyl)methylamino]propyl}theophylline, compound with nicotinic acid (1:1)
CCG-101097
Nicotinate de xantinol [INN-French]
Xanthinolium nicotinicum
Vedrin
NCGC00021151-02
NCGC00164435-01
XANTHINOL NIACINATE [MI]
XANTHINOL NIACINATE
Xanthinol nicotinate
Xanidil
E75972
SK 331A
Sadamin
CHEMBL1560089
7-(2-hydroxy-3-((2-hydroxyethyl)(methyl)amino)propyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione nicotinate
Teonicol
CAS-437-74-1
HMS2052E09
Xantinoli nicotinas [INN-Latin]
MLS001424204
SR-01000000242
Complamex
Nicotinic acid compound with 7-(2-hydroxy-3-((2-hydroxyethyl)(methyl)amino)propyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (1:1)
Landrina
CS-0013860

MDL Number

MFCD00058342

Customs Code

2933990090

FAQ

What are the physical and chemical properties of Nicotinic acid - 7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 437-74-1)?

Nicotinic acid - 7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 437-74-1) is a crystalline compound with a molecular weight of approximately 418.47 g/mol. It is slightly water-soluble and exhibits limited reactivity under normal conditions. This compound is known for its stability, with good resistance to hydrolysis and oxidation.

How is Nicotinic acid - 7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 437-74-1) typically synthesized?

Nicotinic acid - 7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 437-74-1) is synthesized through a multi-step process involving the condensation of 2-hydroxyethylamine and methylamine with 7-chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione. The reaction typically requires a suitable base catalyst and is performed under mild to moderate conditions to achieve high yield and selectivity.

What industries use Nicotinic acid - 7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 437-74-1)?

Nicotinic acid - 7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 437-74-1) is used in the pharmaceutical industry for the development of certain drugs. It is also applied in the polymer industry for modifying polymers and improving their properties. Additionally, it is utilized in sensor technology for detecting specific analytes and in semiconductor manufacturing for its unique reactivity.

What precautions should be taken when handling Nicotinic acid - 7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 437-74-1)?

When handling Nicotinic acid - 7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (CAS: 437-74-1), wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Store the compound in a cool, dry place away from flammable materials. Use a fume hood during preparation to minimize inhalation risks. In case of a spill, immediately clean up using standard procedures and refer to the Safety Data Sheet (SDS) for further guidance.