ammonium 2-amino-4-[(hydroxymethyl)phosphonoyl]butanoate

• ChemBase ID: 106204
• Molecular Formular: C5H15N2O4P
• Molecular Mass: 198.157361
• Monoisotopic Mass: 198.0769436
• SMILES: [NH4+].NC(CCP(=O)CO)C(=O)[O-]
• Canonical SMILES: OCP(=O)CCC(C(=O)[O-])N.[NH4+]
• InChI: InChI=1S/C5H12NO4P.H3N/c6-4(5(8)9)1-2-11(10)3-7;/h4,7,11H,1-3,6H2,(H,8,9);1H3
• InChIKey: HFBHZUIZMSQSJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium 2-amino-4-[(hydroxymethyl)phosphonoyl]butanoate
• IUPAC Traditional name: ammonium 2-amino-4-(hydroxymethylphosphonoyl)butanoate
• Synonyms: GLUFOSINATE-AMMONIUM

Database IDs

• CAS Number: 77182-82-2
• PubChem SID: 162087672
• PubChem CID: 44134742

CALCULATED PROPERTIES

• Acid pKa: 2.4453316
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.6276665
• LogD (pH = 7.4): -4.6345487
• Log P: -4.6276665
• Molar Refractivity: 49.6627 cm^3
• Polarizability: 15.953104 Å^3
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02199888

(2-amino-4-(hydroxymethylphosphinyl)-Butanoic acid monoammonium salt, Ammonium (3-amino-3-carboxypropyl)methylphosphinate, Ammonium (DL-homoalanine-4-yl) methylphosphinate, Ammonium 2-amino-(hydroxymethylphosphinyl)butanoate White crystals