3D Mol Similar

AK495051

Iupac Name：2,3-dihydroxybutanedioic acid

CAS No.: 526-83-0

Molecular Weight：150.08684

Modify Date.: 2022-02-11 09:07

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1. Names and Identifiers

1.1 Name: AK495051
1.2 Synonyms: 4-(3-fluoro-4-methoxyphenyl)-1h-pyridin-2-one 4-(3-fluoro-4-methoxyphenyl)-2-hydroxypyridine 4-(3-fluoro-4-methoxyphenyl)pyridin-2(1h)-one 4-(3-fluoro-4-methoxyphenyl)pyridin-2-ol AKOS027436881 DTXSID10682816 mfcd18312179

1.3 CAS No.: 526-83-0

1.4 CID: 875

1.5 Molecular Formula: C₂₂H₂₄N₄O (isomer)

1.6 Inchi: InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)

1.7 InChkey: FEWJPZIEWOKRBE-UHFFFAOYSA-N

1.8 Canonical Smiles: C(C(C(=O)O)O)(C(=O)O)O

1.9 Isomers Smiles: C(C(C(=O)O)O)(C(=O)O)O

2. Properties

3.1 Melting point: 173.625°C

3.1 Precise Quality: 150.01600

3.1 PSA: 115.06000

3.1 logP: -2.12260

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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4. Computational chemical data

Molecular Weight: 150.08684g/mol
Molecular Formula: C_₂₂H_₂₄N_₄O
Compound Is Canonicalized: True
XLogP3-AA: _1.9
Exact Mass: 150.01643791
Monoisotopic Mass: 150.01643791
Complexity: 134
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 4
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 115
Heavy Atom Count: 10
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 2
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1

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