Cinchomeronic acid

HCID 10273

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

Pyridine-3,4-dicarboxylic acid3,4-Pyridinedicarboxylic acid490-11-9CINCHOMERONIC ACIDChinchomeronic acidNSC-1787389UZW5DYCHEBI:46860DTXSID70197653RefChem:577150DTXCID30120144207-705-4
Show more names
AKOS 92171Pyridine-3cinchomeronicaciRARECHEM AL BO 12604-dicarboxylic acid3,4-PYRIDINEDICARBOXYLIC
Pyridine-3,4-dicarboxylicacidMFCD000063923,4-PyridinedicarboxylicacidCinchomeronsaureEINECS 207-705-4SCHEMBL71335NSC178CINCHOMERONIC ACID [MI]

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

Experimental & physicochemical properties

SpringerMaterials PropertiesCrystal structure

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

Safety & regulation

GHS classification

GHS Classification · 5 items

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

Hazard Classes and CategoriesSkin Irrit. 2 (98%)

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

Chemistry & industry

Applications · 1 item

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.

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]

Additional notes

DefinitionChEBI: Cinchomeronic acid is a pyridinedicarboxylic acid. It is a conjugate acid of a cinchomeronate(1-).

Related reactions

11 records

Compound notes

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