3-[bis(2-carboxyethyl)phosphanyl]propanoic acid

• ChemBase ID: 129723
• Molecular Formular: C9H15O6P
• Molecular Mass: 250.185561
• Monoisotopic Mass: 250.06062483
• SMILES: OC(=O)CCP(CCC(=O)O)CCC(=O)O
• Canonical SMILES: OC(=O)CCP(CCC(=O)O)CCC(=O)O
• InChI: InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)
• InChIKey: PZBFGYYEXUXCOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid
• IUPAC Traditional name: tris(2-carboxyethyl)phosphine
• Synonyms: TCEP; Tris(2-carboxyethyl)phosphine; TCEP

Database IDs

• CAS Number: 5961-85-3
• PubChem SID: 162224012
• PubChem CID: 119411
• Wikipedia Title: TCEP

CALCULATED PROPERTIES

• Acid pKa: 3.2212362
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -6.017164
• LogD (pH = 7.4): -10.102781
• Log P: -1.2397103
• Molar Refractivity: 59.157 cm^3
• Polarizability: 21.855902 Å^3
• Polar Surface Area: 111.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true