Pyrimidine-5-carboxylic acid

HCID 78346

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Basic information

CAS: 4595-61-3
Standard SMILES: O=C(O)c1cncnc1
InChIKey: IIVUJUOJERNGQX-UHFFFAOYSA-N
Molecular formula: C5H4N2O2
Average molar mass: 124.1 g/mol
Monoisotopic mass: 124.02727737

Names & identifiers

Preferred name: Pyrimidine-5-carboxylic acid
IUPAC: pyrimidine-5-carboxylic acid
English name: 5-Pyrimidinecarboxylic acid
Molecular formula: C5H4N2O2
Molecular weight: 124.1

Names & synonyms

Pyrimidine-5-carboxylic acid4595-61-35-Pyrimidinecarboxylic acidEINECS 224-994-2DTXSID90196663RefChem:870955DTXCID30119154224-994-2MFCD008561625-carboxypyrimidineCHEMBL247316pyrimidine-5-carboxylicacid

Show more names

AKOS 91242Pyrimidine-5-carbRARECHEM AK ML 05705-PyrimidinecarboxylicaciPYRIMIDINE-5-CARBOXILIC ACIDPyrimidine-5-carboxylic a...

R9AW3LRY8R5-pyrimidyl carboxylic acidpyrimidin-5-carboxylic acidAA-516/30012043SCHEMBL106575SCHEMBL2170133SCHEMBL2440695CS-B0029

Database identifiers

CAS: 4595-61-3
PubChem CID: 78346
DTXSID: DTXSID90196663
ChEMBL: CHEMBL247316
UNII: R9AW3LRY8R
EC Number: 224-994-2
Nikkaji: J293.833B

Properties

Computed structural properties

XLogP: -0.3
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: 110

Physicochemical properties

Melting point: 259 °C · 259 °C
Boiling point: 318.7 · 318.7±15.0 °C(Predicted)
Density: 1.403 · 1.403±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 2.74 · 2.74±0.10(Predicted)
form: Solid
color: White to Yellow to Orange
λmax: 275 nm · 275nm(H2O)(lit.)
InChI: 1S/C5H4N2O2/c8-5(9)4-1-6-3-7-2-4/h1-3H,(H,8,9)
InChIKey: IIVUJUOJERNGQX-UHFFFAOYSA-N
SMILES: OC(=O)c1cncnc1
CAS DataBase Reference: 4595 · 4595-61-3(CAS DataBase Reference)
FDA UNII: 9 AW3LRY8R · R9AW3LRY8R
UNSPSC Code: 12352106 · 12352106
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
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-36
Safety Statements: 22 · 22-26-36/37/39
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29335990 · 29335990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

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 47 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.