3-[tris(hydroxymethyl)phosphaniumyl]propanoate

• ChemBase ID: 139185
• Molecular Formular: C6H13O5P
• Molecular Mass: 196.138181
• Monoisotopic Mass: 196.05006015
• SMILES: C(C[P+](CO)(CO)CO)C(=O)[O-]
• Canonical SMILES: OC[P+](CCC(=O)[O-])(CO)CO
• InChI: InChI=1S/C6H13O5P/c7-3-12(4-8,5-9)2-1-6(10)11/h7-9H,1-5H2
• InChIKey: AWJWHBODZRSWCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[tris(hydroxymethyl)phosphaniumyl]propanoate
• IUPAC Traditional name: 3-[tris(hydroxymethyl)phosphaniumyl]propanoate
• Synonyms: THPP; (2-Carboxyethyl)tris(hydroxymethyl)phosphonium hydroxide inner salt; 3-[Tris(hydroxymethyl)phosphonio]propionate; (2-羧乙基)三(羟甲基)氢氧化膦 内盐; 3-[三(羟甲基)磷基]丙酸酯

Database IDs

• CAS Number: 15931-64-3
• MDL Number: MFCD02258952
• Beilstein Number: 4134340
• PubChem SID: 24886195; 162233433
• PubChem CID: 4095799

CALCULATED PROPERTIES

• Acid pKa: 4.6242533
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.7603824
• LogD (pH = 7.4): -5.5372734
• Log P: -2.8313212
• Molar Refractivity: 53.3753 cm^3
• Polarizability: 17.344912 Å^3
• Polar Surface Area: 100.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ~85% (NMR)
• Grade: technical
• Linear Formula: (HOCH2)3PCH2CH2COO