Pentanoic acid, 5-amino-4-oxo-, 4-methylbenzenesulfonate

HCID 11623627

Notes Reactions

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Basic information

CAS: 865112-23-8
Standard SMILES: Cc1ccc(S(=O)(=O)O)cc1.NCC(=O)CCC(=O)O
InChIKey: DMSRJJQJLOCKOW-UHFFFAOYSA-N
Molecular formula: C12H17NO6S
Average molar mass: 303.33 g/mol
Monoisotopic mass: 303.07765844

Names & identifiers

Preferred name: Pentanoic acid, 5-amino-4-oxo-, 4-methylbenzenesulfonate
IUPAC: 5-amino-4-oxopentanoic acid;4-methylbenzenesulfonic acid

Names & synonyms

Pentanoic acid, 5-amino-4-oxo-, 4-methylbenzenesulfonate865112-23-8SCHEMBL1177391DTXSID80469636DMSRJJQJLOCKOW-UHFFFAOYSA-N5-aminolevulinic acid p-toluenesulfonate5-Amino-4-oxopentanoic acid--4-methylbenzene-1-sulfonic acid (1/1)

Database identifiers

CAS: 865112-23-8
PubChem CID: 11623627
DTXSID: DTXSID80469636

Properties

Computed structural properties

Topological polar surface area: 143 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Rotatable bonds: 5
Heavy atoms: 20
Formal charge: 0
Complexity: 328

Related reactions

2 records

New reaction record

HRID 1261860As productuspto-grants-2013_06

HRID 1922333As productuspto-grants-2012_05

Compound notes

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