DTPA-4-aminobutane-1,1-diphosphonate
TL;DR: DTPA-4-aminobutane-1,1-diphosphonate (CAS 133049-44-2) is a chemical compound with molecular formula C18H31GdN4O15P2 and molecular weight 763.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-(4,4-diphosphonatobutylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydron
Also Known As: Gddtpa-bdp, Dtpa-4-aminobutane-1,1-diphosphonate, 4-Aminobutane-1,1-diphosphonate-Gd-dtpa, Gadoliante(5-), (9,12,15-tris(carboxymethyl)-1,1-dihydroxy-7-oxo-2-phosphono-6,9,12,15-tetraaza-1-phosphaheptadecan-17-oic acid 1 -oxidato-N9,N12,N15,O7,O9,O12,O15,O17)-, pentahydrogen, 2-[2-[bis(2-oxido-2-oxoethyl)amino]ethyl-[2-[[2-(4,4-diphosphonatobutylamino)-2-oxoethyl]-(2-oxido-2-oxoethyl)amino]ethyl]amino]acetate; gadolinium(3+); hydron
| Molecular Formula | C18H31GdN4O15P2 |
|---|---|
| Molecular Weight | 763.05 g/mol |
| LogP | -10.4956 |
| Topological Polar Surface Area | 325.72 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 22 |
| Exact Mass | 763.05023 |
| Heavy Atoms | 40 |
| Complexity | 944.1846 |
Chemical Identifiers
| CAS Number | 133049-44-2 |
|---|---|
| SMILES | [H+].[H+].[H+].[H+].[H+].C(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])CNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3] |
Product Overview
DTPA-4-aminobutane-1,1-diphosphonate (CAS 133049-44-2), with molecular formula C18H31GdN4O15P2 and molecular weight 763.05 g/mol. IUPAC: 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-(4,4-diphosphonatobutylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydron.
Chemical Property Profile of DTPA-4-aminobutane-1,1-diphosphonate
Property Insights of DTPA-4-aminobutane-1,1-diphosphonate
The XLogP value of -10.4956 indicates that DTPA-4-aminobutane-1,1-diphosphonate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 325.72 Ų indicates high polarity, suggesting DTPA-4-aminobutane-1,1-diphosphonate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, DTPA-4-aminobutane-1,1-diphosphonate has 1 hydrogen bond donor(s) and 18 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of DTPA-4-aminobutane-1,1-diphosphonate?
The CAS number of DTPA-4-aminobutane-1,1-diphosphonate is 133049-44-2.
What is the molecular formula of DTPA-4-aminobutane-1,1-diphosphonate?
The molecular formula of DTPA-4-aminobutane-1,1-diphosphonate is C18H31GdN4O15P2.
What is the molecular weight of DTPA-4-aminobutane-1,1-diphosphonate?
The molecular weight of DTPA-4-aminobutane-1,1-diphosphonate is 763.05 g/mol.
Where can I buy DTPA-4-aminobutane-1,1-diphosphonate?
You can request a quote for DTPA-4-aminobutane-1,1-diphosphonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for DTPA-4-aminobutane-1,1-diphosphonate?
Yes, KEHONG BIO provides custom synthesis services for DTPA-4-aminobutane-1,1-diphosphonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.