CAS 325491-53-0 (Pyrimidin-4-yl)acetic acid (HCID 21486925)

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Basic information

CAS: 325491-53-0
Standard SMILES: O=C(O)Cc1ccncn1
InChIKey: INKXJLOOBMPRMB-UHFFFAOYSA-N
Molecular formula: C6H6N2O2
Average molar mass: 138.12 g/mol
Monoisotopic mass: 138.04292744

Names & identifiers

Preferred name: (Pyrimidin-4-yl)acetic acid
IUPAC: 2-pyrimidin-4-ylacetic acid
English name: 4-PYRIMIDINEACETIC ACID
Molecular formula: C6H6N2O2
Molecular weight: 138.12

Names & synonyms

325491-53-0(Pyrimidin-4-yl)acetic acidDTXSID20614663RefChem:210776DTXCID10565418PYRIMIDIN-4-YL-ACETIC ACID4-PYRIMIDINEACETIC ACID2-(pyrimidin-4-yl)acetic acid2-pyrimidin-4-ylacetic acid4-pyrimidinylacetic acidMFCD067962082-(4-Pyrimidinyl)acetic Acid

Show more names

2-(PYRIMIDIN-4-YL)ACETIC ACID LITHIUM SALT

4-Pyrimidineacetic acid (9CI)SCHEMBL344373INKXJLOOBMPRMB-UHFFFAOYSA-NAKOS005254329PB21983DS-10659SY239978DB-068648

Database identifiers

CAS: 325491-53-0
PubChem CID: 21486925
DTXSID: DTXSID20614663

Properties

Computed structural properties

XLogP: -0.3
Topological polar surface area: 63.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 127

Physicochemical properties

Boiling point: 315.1 · 315.1±17.0 °C(Predicted)
Density: 1.336 · 1.336±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
pka: 3.47 · 3.47±0.10(Predicted)
Appearance: Off-white to light brown Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses2-(Pyrimidin-4-yl)acetic Acid is can be useful in the discovery of potent and orally bioavailable inverse agonists of the retinoic acid receptor-related orphan receptor C2. It can also be useful in the study of tuna condensate as a renewable resource for production of antifungal compounds by Streptomyces philanthi RL-1-178 against aflatoxingenic B1 (AFB1) Aspergillus flavus.