(4-nitrophenoxy)phosphonic acid; bis(2-amino-2-ethylpropane-1,3-diol)

• ChemBase ID: 131244
• Molecular Formular: C16H32N3O10P
• Molecular Mass: 457.413141
• Monoisotopic Mass: 457.18253087
• SMILES: CCC(CO)(CO)N.CCC(CO)(CO)N.c1cc(ccc1[N+](=O)[O-])OP(=O)(O)O
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)OP(=O)(O)O.CCC(CO)(CO)N.CCC(CO)(CO)N
• InChI: InChI=1S/C6H6NO6P.2C5H13NO2/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12;2*1-2-5(6,3-7)4-8/h1-4H,(H2,10,11,12);2*7-8H,2-4,6H2,1H3
• InChIKey: YVXXRFJXBIWXFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-nitrophenoxy)phosphonic acid; bis(2-amino-2-ethylpropane-1,3-diol)
• IUPAC Traditional name: bis(2-amino-2-ethylpropane-1,3-diol); nitrophenylphosphic acid
• Synonyms: 4-Nitrophenyl phosphate di(2-amino-2-ethyl-1,3-propanediol) salt

Database IDs

• CAS Number: 62796-28-5
• EC Number: 263-734-2
• MDL Number: MFCD00040652
• PubChem SID: 162225522
• PubChem CID: 112962

CALCULATED PROPERTIES

• Acid pKa: 1.777862
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4257605
• LogD (pH = 7.4): -2.1587105
• Log P: 0.9557995
• Molar Refractivity: 46.2365 cm^3
• Polarizability: 17.407852 Å^3
• Polar Surface Area: 112.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C