4-[(4-Hydroxybutyl)(nitroso)amino]butanoic acid

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Basic information

CAS: 79448-10-5
Standard SMILES: O=NN(CCCCO)CCCC(=O)O
InChIKey: AGHXHEUNFCWGDY-UHFFFAOYSA-N
Molecular formula: C8H16N2O4
Average molar mass: 204.22 g/mol
Monoisotopic mass: 204.111007

Names & identifiers

Preferred name: 4-[(4-Hydroxybutyl)(nitroso)amino]butanoic acid
IUPAC: 4-[4-hydroxybutyl(nitroso)amino]butanoic acid

Names & synonyms

79448-10-5Butanoic acid, 4-(4-hydroxybutylnitrosamino)-4-[(4-hydroxybutyl)(nitroso)amino]butanoic acid4-(4-Hydroxybutylnitrosamino)butanoic acidDTXSID30229666

Database identifiers

CAS: 79448-10-5
PubChem CID: 187010
DTXSID: DTXSID30229666
Nikkaji: J489.626B

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 90.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 8
Heavy atoms: 14
Formal charge: 0
Complexity: 175

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Compound notes

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