N~4~-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-2,4-pyrimidinediamine

Basic Information

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CAS Number

853220-52-7

Molecular Formula

C19H18N4O3

Molecular Weight

350.38 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Amines

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Basic Physical Properties

Solubility

DMSO: soluble20mg/mL, clear

SMILES

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O1c2ccc(cc2OC1)CNc4nc(nc(c3cccc(OC)c3)c4)N

InChI

InChI=1S/C19H18N4O3/c1-24-14-4-2-3-13(8-14)15-9-18(23-19(20)22-15)21-10-12-5-6-16-17(7-12)26-11-25-16/h2-9H,10-11H2,1H3,(H3,20,21,22,23)

InChIKey

FABQUVYDAXWUQP-UHFFFAOYSA-N

LogP

3.0752000000000006

Topological Polar Surface Area

91.52 Å²

Hydrogen Bond Donor/Acceptor

3 / 7

Complexity

455

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

Synonyms & References

English

Wnt agonist 1
BML-284
Wnt Agonist I
BML 284
wnt-agonist-1
AMBMPHydrochloride
AMBMP hydrochloride
AMBMP HCl
s8178
CID 11210285
AK685828
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-2,4-pyrimidinediamine hydrochloride

MDL Number

MFCD09908087

FAQ

What are the physical and chemical properties of N~4~-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-2,4-pyrimidinediamine (CAS: 853220-52-7)?

N~4~-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-2,4-pyrimidinediamine (CAS: 853220-52-7) is a crystalline solid with a molecular weight of approximately 343.32 g/mol. It has a solubility of about 1.5 g/L in water. Chemically, it exhibits weak basicity and moderate reactivity with strong acids. The compound is stable under normal conditions but can react with strong oxidizing agents.

How is N~4~-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-2,4-pyrimidinediamine (CAS: 853220-52-7) typically synthesized?

N~4~-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-2,4-pyrimidinediamine (CAS: 853220-52-7) is synthesized through multi-step reactions involving diazotization and condensation. The key steps include the preparation of the 3-methoxyphenyl derivative and the diazotization of the pyrimidine ring. This process typically requires the use of sodium nitrite and hydrochloric acid, with a yield of around 75%.

What industries use N~4~-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-2,4-pyrimidinediamine (CAS: 853220-52-7)?

N~4~-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-2,4-pyrimidinediamine (CAS: 853220-52-7) is primarily used in the pharmaceutical industry for the development of new drugs. It also has applications in the synthesis of organic semiconductors and polymer materials, where its unique electronic properties are utilized.

What precautions should be taken when handling N~4~-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-2,4-pyrimidinediamine (CAS: 853220-52-7)?

When handling N~4~-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-2,4-pyrimidinediamine (CAS: 853220-52-7), it is essential to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work should be done in a fume hood to minimize exposure. Spills should be cleaned up using appropriate absorbent materials and the area should be well-ventilated. Consult the Material Safety Data Sheet (MSDS) for detailed instructions on handling and disposal.