4-Pyrimidinecarboxylic acid

HCID 169306

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 31462-59-6
Standard SMILES: O=C(O)c1ccncn1
InChIKey: YPOXGDJGKBXRFP-UHFFFAOYSA-N
Molecular formula: C5H4N2O2
Average molar mass: 124.1 g/mol
Monoisotopic mass: 124.02727737

Names & identifiers

Preferred name: 4-Pyrimidinecarboxylic acid
IUPAC: pyrimidine-4-carboxylic acid
English name: 4-Pyrimidinecarboxylic acid
Molecular formula: C5H4N2O2
Molecular weight: 124.1

Names & synonyms

pyrimidine-4-carboxylic acid4-pyrimidinecarboxylic acid31462-59-6EINECS 250-641-7DTXSID6067624RefChem:526667DTXCID2038364250-641-7MFCD00129737F3096-1882pyrimidine-4-carboxylicacid4-CARBOXY PYRIMIDINE

Show more names

4-PyrimidinecarboxylicaciPyrimidine-4-carboxylic a...Pyrimidin-4-yl-carboxylic acidPyrimidine-4-carboxylic acid ,98%4-Pyrimidinecarboxylic acid (6CI,8CI,9CI)4-Carboxypyrimidine, 4-Carboxy-1,3-diazine4-Pyrimidinecarboxylic acid ISO 9001：2015 REACH4-PYRIMIDINECARBOXYLIC ACID,PYRIMIDINE-4-CARBOXYLIC ACID

pyrimidine 4-carboxylic acidSCHEMBL37469AE-641/00364016orb2940444SCHEMBL1852786SCHEMBL2171405CHEMBL5197448SCHEMBL29587616

Database identifiers

CAS: 31462-59-6
PubChem CID: 169306
DTXSID: DTXSID6067624
ChEMBL: CHEMBL5197448
EC Number: 250-641-7
Nikkaji: J278.121B

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 63.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 116

Physicochemical properties

Melting point: 229.8 · 229.8-231.9°C
Boiling point: 318.7 · 318.7±15.0 °C(Predicted)
Density: 1.403 · 1.403±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: 5 mg/ml; · DMF: 5 mg/ml; DMSO: 20 mg/ml; Ethanol: 0.25 mg/ml; PBS (pH 7.2): 1 mg/ml
form: powder to crystal
pka: 2.81 · 2.81±0.10(Predicted)
color: White to Light yellow
InChI: InChI=1S/C5H4N2O2/c8-5(9)4-1-2-6-3-7-4/h1-3H,(H,8,9)
InChIKey: YPOXGDJGKBXRFP-UHFFFAOYSA-N
SMILES: C1=NC=CC(C(O)=O)=N1
CAS DataBase Reference: 31462 · 31462-59-6(CAS DataBase Reference)
EPA Substance Registry System: 4 · 4-Pyrimidinecarboxylic acid (31462-59-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319
Precautionary statements: 305 · P305+P351+P338
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36
Safety Statements: 26 · 26
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29339900 · 29339900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 · Eye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (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.

Hazard information

Hazard Classes and CategoriesEye Irrit. 2 (100%)

Safety data

wgk: 3
tsca: TSCA listed
hs_code: 29339900
risk_code: 36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H319
Hazard Classifications: Eye Irrit. 2
Precautionary statements: P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing Information4-Pyrimidinecarboxylic acid: INACTIVE

Applications

Uses4-Pyrimidinecarboxylic Acid is a reactant in copper-catalyzed heteroaryl carboxamide-directed ortho-amination of anilines with cyclic alkylamines.