Basic information
- CAS
101-29-1- Standard SMILES
O=C(O)Cn1cc(I)c(=O)c(I)c1- InChIKey
PVBALTLWZVEAIO-UHFFFAOYSA-N- Molecular formula
- C7H5I2NO3
- Average molar mass
- 404.93 g/mol
- Monoisotopic mass
- 404.83589
Overview
Diodone is a 4-pyridone in which the pyridone is iodo-substituted at C-3 and -5 and has a carboxymethyl substituent on nitrogen; used as a radiocontrast agent urography. It has a role as a radioopaque medium. It is a member of 4-pyridones, a monocarboxylic acid and an organoiodine compound.
Names & identifiers
- Preferred name
- Diodone acid
- IUPAC
- 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetic acid
- English name
- 3,5-Diiodo-4-pyridone-1-acetic acid
- Molecular formula
- C7H5I2NO3
- Molecular weight
- 404.93
Names & synonyms
101-29-1Pelvirinic acidUmbradilic acidDiodone acid1(4H)-Pyridineacetic acid, 3,5-diiodo-4-oxo-NLX9TZ649PNSC-607183,5-Diiodo-4-oxo-1(4H)-pyridineacetic acid3,5-Diiodo-4-pyridone-N-acetic acidEINECS 202-932-5NSC 60718DTXSID7043794
Show more names
TIMTEC-BB SBB0058823,5-DIIODO-4-PYRIDONE-N-ACETICCID3,5-Diiodopyridone-(4)-N-acetic acid3,5-Diiodo-4-pyridone-1-aceticAcid>2-(3,5-diiodo-4-oxo-1-pyridyl)acetic acid2-(3,5-diiodo-4-keto-1-pyridyl)acetic acid
1,4-Dihydro-3,5-diiodo-4-oxo-1-pyridylacetic acidRefChem:588749DTXCID50237941(4H)-Pyridineacetic acid, 3,5-diiodo-4-oxo-(8CI)1(4H)-Pyridineacetic acid, 3,5-diiodo-4-oxo-(8CI)(9CI)3,5-Diiodo-4-pyridone-1-acetic Acid2-(3,5-diiodo-4-oxopyridin-1(4H)-yl)acetic acid(3,5-diiodo-4-oxopyridin-1(4H)-yl)acetic acid
Database identifiers
- CAS
101-29-1- PubChem CID
- 9304
- DTXSID
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 57.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 300
Physicochemical properties
- Melting point
- 244 °C · 244°C (dec.)
- Boiling point
- 422.8 · 422.8±45.0 °C(Predicted)
- Density
- 2.2 · 2.2000 (rough estimate)
- refractive index
- 1.74 · 1.7400 (estimate)
- storage temp.
- 2 · 2-8°C, sealed storage, away from moisture and light
- pka
- 3.6 · 3.60±0.10(Predicted)
- Appearance
- White to off-white Solid
- Water Solubility
- 2.787 g/L · 2.787g/L(temperature not stated)
- Sensitive
- Light Sensitive
- CAS DataBase Reference
- 101 · 101-29-1(CAS DataBase Reference)
- FDA UNII
- 9 TZ649P · NLX9TZ649P
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
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 (100%): 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses3,5-Diiodo-4-pyridone-1-acetic Acid is used in contrast media.
Upstream & downstream products
Upstream raw materials
Suppliers41 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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