2,2'-Bipyridine-3,3'-dicarboxylic Acid
Basic information
- CAS
4433-01-6- Standard SMILES
O=C(O)c1cccnc1-c1ncccc1C(=O)O- InChIKey
KNVZVRWMLMPTTJ-UHFFFAOYSA-N- Molecular formula
- C12H8N2O4
- Average molar mass
- 244.2 g/mol
- Monoisotopic mass
- 244.04840674
Overview
2-(3-carboxy-2-pyridinyl)-3-pyridinecarboxylic acid is a member of bipyridines.
Names & identifiers
- Preferred name
- 2,2'-Bipyridine-3,3'-dicarboxylic Acid
- IUPAC
- 2-(3-carboxy-2-pyridinyl)pyridine-3-carboxylic acid
- English name
- 2,2'-Bipyridine-3,3'-dicarboxylic acid
- Molecular formula
- C12H8N2O4
- Molecular weight
- 244.2
Names & synonyms
4433-01-62,2'-bipyridine-3,3'-dicarboxylic acidDTXSID90350521RefChem:242197DTXCID40301588626-820-4[2,2'-Bipyridine]-3,3'-dicarboxylic acid2-(3-carboxypyridin-2-yl)pyridine-3-carboxylic acidMFCD002260682-(3-carboxy-2-pyridyl)pyridine-3-carboxylic acid2,2'-bipyridyl-3,3'-dicarboxylic acidCBDivE_002636
Show more names
2,2'-Binicotinic Acid2'-Bipyridyl-3,3'-dicarboxylic acid2,2Bipyridyl-3,3'-dicarboxylic acid2,2'-Bipyridine-3,3'-dicarboxylicAci2, 2'-Bipyridyl-3, 3'-dicarboxylic acid3,3'-bis(hydroxycarbonyl)-2,2'-bipyridineButanoic acid, 4-amino-4-(2,6-dioxocyclohexylidene)-2,2′-Bipyridine-3,3′-dicarboxylic acid, CAS 4433-01-6
MLS000085982CHEBI:107744STK369226CS-W004579AC-89952,2'-Bipyridine-3,3-dicarboxylic acidSMR0000213112-(3-carboxy-2-pyridinyl)-3-pyridinecarboxylic acid
Database identifiers
- CAS
4433-01-6- PubChem CID
- 681885
- DTXSID
DTXSID90350521- ChEMBL
CHEMBL1577802- ChEBI
CHEBI:107744- EC Number
- 626-820-4
- Nikkaji
- J482.411C
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 302
Physicochemical properties
- Melting point
- 261 °C · 261°C(dec.)(lit.)
- Boiling point
- 454.1 · 454.1±40.0 °C(Predicted)
- Density
- 1.469 · 1.469±0.06 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- form
- powder to crystal
- pka
- 1.4 · 1.40±0.36(Predicted)
- color
- White to Almost white
- InChI
- 1S/C12H8N2O4/c15-11(16)7-3-1-5-13-9(7)10-8(12(17)18)4-2-6-14-10/h1-6H,(H,15,16)(H,17,18)
- InChIKey
- KNVZVRWMLMPTTJ-UHFFFAOYSA-N
- SMILES
- OC(=O)c1cccnc1-c2ncccc2C(O)=O
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
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 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 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29333990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- 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
Uses2,2'-Bipyridine-3,3'-dicarboxylic acid is used as a ligand in the synthesis of MOF materials.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: 2-(3-carboxy-2-pyridinyl)-3-pyridinecarboxylic acid is a member of bipyridines.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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