[[(5-Bromo-2-pyridyl)amino]-phosphono-methyl]phosphonic acid

HCID 405381

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Basic information

CAS: 70010-83-2
Standard SMILES: O=P(O)(O)C(Nc1ccc(Br)cn1)P(=O)(O)O
InChIKey: QMTRPEYMFKONLX-UHFFFAOYSA-N
Molecular formula: C6H9BrN2O6P2
Average molar mass: 347 g/mol
Monoisotopic mass: 345.91192

Names & identifiers

Preferred name: [[(5-Bromo-2-pyridyl)amino]-phosphono-methyl]phosphonic acid
IUPAC: [[(5-bromo-2-pyridinyl)amino]-phosphonomethyl]phosphonic acid

Names & synonyms

CHEMBL100483[[(5-bromo-2-pyridinyl)amino]methylene]-1,1-bisphosphonateNSC722610SCHEMBL15163891BDBM50115108NSC-722610(5-bromopyridin-2-ylamino)methylenediphosphonic acid[(5-Bromo-pyridin-2-ylamino)-phosphono-methyl]-phosphonic acid[[(5-bromo-2-pyridyl)amino]-phosphono-methyl]phosphonic acidPhosphonic acid, [[(5-bromo-2-pyridinyl)amino]methylene]bis-

Database identifiers

CAS: 70010-83-2
PubChem CID: 405381
ChEMBL: CHEMBL100483
Nikkaji: J2.818.108F

Properties

Computed structural properties

XLogP: -1.5
Topological polar surface area: 140 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 8
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 334

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