4-Hydroxy-1-[(4-methylphenyl)sulfonyl]-2-pyrrolidinecarboxylic acid

HCID 296099
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Basic information

CAS
20275-18-7
Standard SMILES
Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)O)cc1
InChIKey
UAFPTDLCLKLJKA-UHFFFAOYSA-N
Molecular formula
C12H15NO5S
Average molar mass
285.32 g/mol
Monoisotopic mass
285.06709358

Names & identifiers

Preferred name
4-Hydroxy-1-[(4-methylphenyl)sulfonyl]-2-pyrrolidinecarboxylic acid
IUPAC
4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
English name
4-Hydroxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid
Molecular formula
C12H15NO5S
Molecular weight
285.32

Names & synonyms

16257-64-04-hydroxy-1-[(4-methylphenyl)sulfonyl]-2-pyrrolidinecarboxylic acid454473-66-64-Hydroxy-1-tosylpyrrolidine-2-carboxylic acid20275-18-74-Hydroxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acidMFCD00215527Proline,4-allo-hydroxy-1-(p-tolylsulfonyl)-, L- (7CI,8CI)4-hydroxy-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid4-hydroxy-1-(p-tolylsulfonyl)pyrrolidine-2-carboxylic acidNSC690774
Show more names
AKOS 90624TIMTEC-BB SBB012252(2S,4R)-4-Hydroxy-N-tosylproline(2S,4R)-4-Hydroxy-1-tosylpyrrolidine-2-carboxylic acidL-Proline, 4-hydroxy-1-[(4-methylphenyl)sulfonyl]-, (4R)-
4-hydroxy-1-[(4-methylphenyl)sulfonyl]pyrrolidine-2-carboxylic acidBAS 002276484-Hydroxy-1-((4-methylphenyl)sulfonyl)prolineOprea1_281947Oprea1_617129MLS001166266CHEMBL1870693SCHEMBL21551179

Database identifiers

CAS
20275-18-7、454473-66-6
PubChem CID
296099
DTXSID
DTXSID00942395
ChEMBL
CHEMBL1870693

Properties

Computed structural properties

XLogP
0.6
Topological polar surface area
103 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
6
Rotatable bonds
3
Heavy atoms
19

Experimental & physicochemical properties

Solubility>42.8 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point
154 · 154-156 °C
Boiling point
522.451 · 522.451±60.00 °C(Press: 760.00 Torr)(predicted)
Density
1.482 · 1.482±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka
3.25 · 3.250±0.40(predicted)

Chemistry & industry

Suppliers8 total

宁波振岳医药科技有限公司19817745290 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
上海钰康生物科技有限公司+86-18930848214 +86-021-56762820 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]

Related reactions

6 records
New reaction record

Compound notes

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