CAS 42545-63-1 Pyridin-3-ylacetaldehyde (HCID 11073404)

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Basic information

CAS: 42545-63-1
Standard SMILES: O=CCc1cccnc1
InChIKey: MJUHIAWSJRKXSH-UHFFFAOYSA-N
Molecular formula: C7H7NO
Average molar mass: 121.14 g/mol
Monoisotopic mass: 121.05276384

Names & identifiers

Preferred name: Pyridin-3-ylacetaldehyde
IUPAC: 2-pyridin-3-ylacetaldehyde
English name: Pyridin-3-ylacetaldehyde
Molecular formula: C7H7NO
Molecular weight: 121.14

Names & synonyms

42545-63-1PYRIDIN-3-YLACETALDEHYDEDTXSID80454128RefChem:376416DTXCID404049472-(Pyridin-3-yl)acetaldehyde3-pyridineacetaldehyde2-pyridin-3-ylacetaldehydeMFCD10696560beta-picoline carbaldehydepyridin-3-yl-acetaldehyde2-(3-pyridyl)acetaldehyde

Show more names

2-(Pyridin-3-yl)Pyridin-3-acetaldehyde2-(pyrid-3-yl)acetaldehyde

(Pyridin-3-yl)acetaldehydeSCHEMBL272334SCHEMBL2723352-(Pyridin-3-yl);acetaldehydeMJUHIAWSJRKXSH-UHFFFAOYSA-NAKOS011895892EL-0712SB53718

Database identifiers

CAS: 42545-63-1
PubChem CID: 11073404
DTXSID: DTXSID80454128

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 30 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 9
Formal charge: 0
Complexity: 92.9

Physicochemical properties

Boiling point: 234.8 · 234.8±15.0 °C(Predicted)
Density: 1.074 · 1.074±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
solubility: Methanol (Slightly), Water (Slightly)
pka: 4.9 · 4.90±0.10(Predicted)
form: Solid
color: Light Yellow to Yellow
Symbol(GHS): 2 · GHS02,GHS05,GHS07
Signal word: Danger
Hazard statements: 225 · H225-H302-H315-H318-H335-H412
Precautionary statements: 280 · P280-P305+P351+P338
HS Code: 2933399990 · 2933399990

Safety & regulation

Safety data

hs_code: 2933399990
Signal word: Danger
Symbol(GHS): GHS02,GHS05,GHS07
Hazard statements: H225-H302-H315-H318-H335-H412
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications · 2 items

UsesPyridin-3-ylacetaldehyde is a reagent used in the preparation of a series of platelet derived growth factor receptor tyrosine kinase (PDGF-RTK) inhibitor. Also, it is an intermediate used in the synthesis of Pyridin-3-ylacetaldehyde Sodium Salt (P991755), which is used in the synthesis of CB1/CB2 agonist that can be applied to the treatment of chronic pain. Used in the synthesis of 3-Substituted quinoline derivatives.

UsesPyridin-3-ylacetaldehyde is used in the synthesis of CB1/CB2 agonist that can be applied to the treatment of chronic pain. Used in the synthesis of 3-Substituted quinoline derivatives.