(2R)-2,3-bis(phosphonooxy)propanoic acid; 2-amino-2-(hydroxymethyl)propane-1,3-diol

• ChemBase ID: 153388
• Molecular Formular: C7H19NO13P2
• Molecular Mass: 387.172182
• Monoisotopic Mass: 387.03316293
• SMILES: C([C@H](C(=O)O)OP(=O)(O)O)OP(=O)(O)O.C(C(CO)(CO)N)O
• Canonical SMILES: OC(=O)[C@H](OP(=O)(O)O)COP(=O)(O)O.OCC(CO)(CO)N
• InChI: InChI=1S/C4H11NO3.C3H8O10P2/c5-4(1-6,2-7)3-8;4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h6-8H,1-3,5H2;2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t;2-/m.1/s1
• InChIKey: AFLCPVTYYBNIHH-ARGLLVQISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2,3-bis(phosphonooxy)propanoic acid; 2-amino-2-(hydroxymethyl)propane-1,3-diol
• IUPAC Traditional name: tris buffer diphosphoglycerate
• Synonyms: D-Glycerate 2,3-diphosphate tris salt; 2,3-Diphospho-D-glyceric acid tris salt; D-甘油酸-2,3-二磷酸 三羟甲基氨基甲烷盐; 2,3-二磷酸-D-甘油酸 三羟甲基氨基甲烷盐

Database IDs

• CAS Number: 102814-02-8
• MDL Number: MFCD00070076
• PubChem SID: 162247527
• PubChem CID: 71311656

CALCULATED PROPERTIES

• Acid pKa: 0.4809322
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -8.739837
• LogD (pH = 7.4): -12.565099
• Log P: -1.7658715
• Molar Refractivity: 42.1293 cm^3
• Polarizability: 17.66306 Å^3
• Polar Surface Area: 170.82 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: -20°C

Product Information

• Purity: ~98%
• Impurities: 3-phosphoglyceric acid, essentially free
• Empirical Formula (Hill Notation): C3H8O10P2