Pyrimidin-5-ol

HCID 565855CAS 26456-59-7

Substructure search Find similar structures

Basic information

Standard SMILES: Oc1cncnc1
InChIKey: LTXJLQINBYSQFU-UHFFFAOYSA-N
Molecular formula: C4H4N2O
Average molar mass: 96.09 g/mol
Monoisotopic mass: 96.03236276

Names & identifiers

Preferred name: Pyrimidin-5-ol
IUPAC: pyrimidin-5-ol
English name: 5-Hydroxypyrimidine
Molecular formula: C4H4N2O
Molecular weight: 96.09

Names & synonyms

pyrimidin-5-ol26456-59-75-PyrimidinolDTXSID20902471RefChem:870916DTXCID001081910820-362-05-Hydroxypyrimidine284682-27-5MFCD064125625-Hydroxypyrimidine CH3COOH Saltpyrimidine, 5-hydroxy-

Show more names

5-Hydroxypyrimidine ,98%5-Hydroxypyrimidine acetate5-HydroxypyriMidine. AcOH salt5-Pyrimidinol (6CI,7CI,8CI,9CI)Pyrimidin-5-ol, 5-Hydroxy-1,3-diazine5-Hydroxypyrimidine 97% (acetate salt)5-Hydroxypyrimidine ISO 9001：2015 REACH

(pyrimidin-5-yl)oxidanylSCHEMBL147677SCHEMBL150007SCHEMBL533401orb2893365SCHEMBL12471301TN8662AKOS006282730

Database identifiers

CAS: 26456-59-7、51953-13-0
PubChem CID: 565855
DTXSID: DTXSID20902471
EC Number: 820-362-0
Nikkaji: J542.686C

Properties

Computed structural properties

XLogP: -0.4
Topological polar surface area: 46 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 51

Physicochemical properties

Melting point: 212 · 212-214°C
Boiling point: 227.2 · 227.2±13.0 °C(Predicted)
Density: 1.293 · 1.293±0.06 g/cm3(Predicted)
storage temp.: 2 · Keep in dark place,Sealed in dry,2-8°C
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly), Water (Slightly)
pka: 6.6 · 6.60±0.10(Predicted)
form: Solid
color: Light Beige to Beige
InChI: InChI=1S/C4H4N2O/c7-4-1-5-3-6-2-4/h1-3,7H
InChIKey: LTXJLQINBYSQFU-UHFFFAOYSA-N
SMILES: C1=NC=C(O)C=N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 271 · P271
HS Code: 29335990 · 29335990

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.