Basic information
- CAS
490-11-9- Standard SMILES
O=C(O)c1ccncc1C(=O)O- InChIKey
MUYSADWCWFFZKR-UHFFFAOYSA-N- Molecular formula
- C7H5NO4
- Average molar mass
- 167.12 g/mol
- Monoisotopic mass
- 167.02185764
Overview
Cinchomeronic acid is a pyridinedicarboxylic acid. It is a conjugate acid of a cinchomeronate(1-).
Names & identifiers
- Preferred name
- Cinchomeronic acid
- IUPAC
- pyridine-3,4-dicarboxylic acid
- English name
- 3,4-Pyridinedicarboxylic acid
- Molecular formula
- C7H5NO4
- Molecular weight
- 167.12
Names & synonyms
Show more names
Database identifiers
- CAS
490-11-9- PubChem CID
- 10273
- DTXSID
DTXSID70197653- ChEMBL
CHEMBL261326- ChEBI
CHEBI:46860- UNII
- 7389UZW5DY
- EC Number
- 207-705-4
- Nikkaji
- J6.042I
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 87.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 204
Experimental & physicochemical properties
Physicochemical properties
- Melting point
- 262 °C · 262 °C (dec.) (lit.)
- Boiling point
- 295.67 °C · 295.67°C (rough estimate)
- Density
- 1.5216 · 1.5216 (rough estimate)
- refractive index
- 1.628 · 1.6280 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- 2.34 g/l · 2.34g/l
- form
- Fine Crystalline Powder
- pka
- 1 · 1.00±0.10(Predicted)
- color
- White to slightly beige
- Water Solubility
- 2.34 g/L · 2.34g/L(25 ºC)
- Merck
- 14 · 14,2283
- BRN
- 137242 · 137242
- InChI
- InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
- InChIKey
- MUYSADWCWFFZKR-UHFFFAOYSA-N
- SMILES
- C1=NC=CC(C(O)=O)=C1C(O)=O
- CAS DataBase Reference
- 490 · 490-11-9(CAS DataBase Reference)
- FDA UNII
- 7389 UZW5DY · 7389UZW5DY
- NIST Chemistry Reference
- 3 · 3,4-Pyridinedicarboxylic acid(490-11-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-24/25
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29333999 · 29333999
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2% (1 of 50) of reports.
Warning
H315 (98%): 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 50 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29333999
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-24/25
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesDue to the electron-withdrawing effect of the nitrogen atom on the ring, electrophilic substitution reactions are generally difficult to occur. However, nucleophilic substitution reactions on the pyridine ring are relatively easy to occur. Taking advantage of this property, a variety of important pyridine compounds can be prepared from 3,4-pyridinedicarboxylic acid and its derivatives. Because they often have good biological activity, they are often used as important raw materials or intermediates for the synthesis of pharmaceuticals and pesticides, playing an important role in the synthesis of pyridine drugs.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Additional notes
DefinitionChEBI: Cinchomeronic acid is a pyridinedicarboxylic acid. It is a conjugate acid of a cinchomeronate(1-).
Related reactions
Compound notes
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