CAS 4562-27-0 4-Hydroxypyrimidine (HCID 20695)

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Basic information

CAS: 4562-27-0
Standard SMILES: O=c1ccnc[nH]1
InChIKey: DNCYBUMDUBHIJZ-UHFFFAOYSA-N
Molecular formula: C4H4N2O
Average molar mass: 96.09 g/mol
Monoisotopic mass: 96.03236276

Names & identifiers

Preferred name: 4-Hydroxypyrimidine
IUPAC: 1H-pyrimidin-6-one
English name: 4-Pyrimidinol
Molecular formula: C4H4N2O
Molecular weight: 96.09

Names & synonyms

4-Hydroxypyrimidine4-Pyrimidinol4562-27-04-Pyrimidinone4-Pyrimidone4(1H)-PYRIMIDINONEDeaminoisocytosine4-OxopyrimidineK43V90OY4LNSC-1575NSC-157911DTXSID5063524

Show more names

Uraeil2-Deoxyuracilpyrimidin-4-one4-Oxypyrimidine1H-pyrimidin-4-one1H-pyrimidin-6-one6-Hydroxypyrimidine

RefChem:5240804-OH-PDTXCID2040442224-932-4pyrimidin-4-ol51953-18-5pyrimidin-4(3H)-one4(3H)-Pyrimidone

Database identifiers

CAS: 4562-27-0、51953-17-4
PubChem CID: 20695
DTXSID: DTXSID5063524
UNII: K43V90OY4L
EC Number: 224-932-4
Nikkaji: J90.464C

Properties

Computed structural properties

XLogP: -1.4
Topological polar surface area: 41.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 137

Experimental & physicochemical properties

Vapor Pressure0.0000664 [mmHg]

Physical DescriptionWhite powder; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: 163 · 163-167 °C
Density: 1.28 · 1.28
storage temp.: 2 · 2-8°C
solubility: DMSO (Slightly), Methanol (Very Slightly)
form: Solid
pka: 9.02 · 9.02±0.40(Predicted)
color: White to Orange to Green
BRN: 609975 · 609975
InChI: InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)
InChIKey: DNCYBUMDUBHIJZ-UHFFFAOYSA-N
SMILES: C1=NC=CC(=O)N1
CAS DataBase Reference: 4562 · 4562-27-0(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

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, 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 3 reports by companies from 3 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.

Hazard information

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: TSCA listed
rtecs: UW7350100
hs_code: 29335990
Toxicity: pic-esc 1 g/L ZAPOAK12,583,1972
risk_code: 36/37/38-40
Signal word: Warning
Symbol(GHS): GHS07
hazard_code

Chemistry & industry

Applications

Uses4(3H)-Pyrimidinone, is a derivative of Pyrimidone, that can be used as a building block for the preparation of many other biologically molecules, such as Metharbital. It has also been shown to present in the GU "wobble" pair.