2-(Benzylthio)pyrimidine-4,6-diol

HCID 178516652CAS 148020-95-5
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Basic information

Standard SMILES
Oc1cc(O)nc(SCc2ccccc2)n1
InChIKey
QAISFVUWGZBCDK-UHFFFAOYSA-N
Molecular formula
C11H10N2O2S
Average molar mass
234.28 g/mol
Monoisotopic mass
234.04629874

Names & identifiers

Preferred name
2-(Benzylthio)pyrimidine-4,6-diol
IUPAC
2-benzylsulfanyl-4-hydroxy-1H-pyrimidin-6-one

Names & synonyms

2-(BENZYLTHIO)PYRIMIDINE-4,6-DIOL148020-95-52-(benzylthio)-6-hydroxypyrimidin-4(3H)-one2-(benzylthio)-6-hydroxy-4(1H)-pyrimidinone2-Benzylsulfanyl-pyrimidine-4,6-diol2-(benzylsulfanyl)pyrimidine-4,6-diolCambridge id 5174593Cambridge id 5808443Oprea1_003478Oprea1_574143MLS000061153SCHEMBL490098
Show more names
CHEMBL1483419QAISFVUWGZBCDK-UHFFFAOYSA-NHMS2421G09STK213744STK830807AKOS000575265AKOS0032422352-(benzylsulfanyl)-4,6-pyrimidinediol

Database identifiers

CAS
148020-95-5
PubChem CID
774009

Properties

Computed structural properties

XLogP
1.6
Topological polar surface area
87 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
4
Rotatable bonds
3
Heavy atoms
16

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger 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+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Dam. 1 (100%)；STOT SE 3 (100%)

Related reactions

6 records
New reaction record

Linked notes

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