1,2-Diaminopropane-N,N,N',N'-tetraacetic acid
Basic information
- CAS
4408-81-5- Standard SMILES
CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O- InChIKey
XNCSCQSQSGDGES-UHFFFAOYSA-N- Molecular formula
- C11H18N2O8
- Average molar mass
- 306.27 g/mol
- Monoisotopic mass
- 306.10631554
Names & identifiers
- Preferred name
- 1,2-Diaminopropane-N,N,N',N'-tetraacetic acid
- IUPAC
- 2-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]acetic acid
- English name
- 1,2-Diaminopropane-N,N,N',N'-tetraacetic acid
- Molecular formula
- C11H18N2O8
- Molecular weight
- 306.27
Names & synonyms
4408-81-51,2-Diaminopropane-N,N,N',N'-tetraacetic acidPropanoldiaminetetracetic acidGlycine, N,N'-(1-methyl-1,2-ethanediyl)bis[N-(carboxymethyl)-Glycine, N,N'-(1-methyl-1,2-ethanediyl)bis(N-(carboxymethyl)-DTXSID101253702RefChem:411510DTXCID401019545Propylenediamine tetra-acetic acidMEDTAPDTA1,2-Diaminopropane-N,N,N,N-tetraaceticacid
Show more names
Trilon FSDissolvine PLABOTEST-BB LT00847249Dexrazoxane Impurity 21Dexrazoxane Intermediate 31,2-Diaminopropane-N,N,N'1,2-Diaminopropanetetracetate
Methyl-EDTA1,2-Diaminopropanetetraacetic acid1,2-DIAMINOPROPANE-N,N,N,N-TETRAACETIC ACID1,2-Propylenediaminetetraacetic acid1,2-Propylenediamine tetraacetic acidACETIC ACID, (PROPYLENEDINITRILO)TETRA-MFCD000042862-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]acetic acid
Database identifiers
- CAS
4408-81-5- PubChem CID
- 20442
- DTXSID
DTXSID101253702- ChEMBL
CHEMBL3246005- UNII
- NJ8Z3VTQ2W
- EC Number
- 224-559-7
- Nikkaji
- J8.764E
Properties
Computed structural properties
- XLogP
- -5.4
- Topological polar surface area
- 156 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 11
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 379
Physicochemical properties
- Melting point
- 241 °C · 241 °C (dec.)(lit.)
- Boiling point
- 446.89 °C · 446.89°C (rough estimate)
- Density
- 1.3505 · 1.3505 (rough estimate)
- refractive index
- 1.462 · 1.4620 (estimate)
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- Aqueous Base (Slightly)
- form
- Micro-Crystalline Powder
- pka
- 1.8 · 1.80±0.10(Predicted)
- color
- White
- BRN
- 2223855 · 2223855
- InChI
- InChI=1S/C11H18N2O8/c1-7(13(5-10(18)19)6-11(20)21)2-12(3-8(14)15)4-9(16)17/h7H,2-6H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
- InChIKey
- XNCSCQSQSGDGES-UHFFFAOYSA-N
- SMILES
- C(N(CC(O)=O)CC(O)=O)(C)CN(CC(O)=O)CC(O)=O
- CAS DataBase Reference
- 4408 · 4408-81-5(CAS DataBase Reference)
- NCI Dictionary of Cancer Terms
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (97.5%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- AJ3500000
- hs_code
- 29224995
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Applications
UsesEmployed in organometallic ligation.
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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