Basic information
- CAS
70523-22-7- Standard SMILES
O=c1[nH]cc(B(O)O)c(=O)[nH]1- InChIKey
PVEJOCQTIVCDNO-UHFFFAOYSA-N- Molecular formula
- C4H5BN2O4
- Average molar mass
- 155.91 g/mol
- Monoisotopic mass
- 156.03423704
Names & identifiers
- Preferred name
- (2,4-Dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)boronic acid
- IUPAC
- (2,4-dioxo-1H-pyrimidin-5-yl)boronic acid
- English name
- URACIL-5-BORONIC ACID
- Molecular formula
- C4H5BN2O4
- Molecular weight
- 155.9
Names & synonyms
70523-22-7URACIL-5-BORONIC ACID(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)boronic acid(2,4-dioxo-1H-pyrimidin-5-yl)boronic acidMFCD01318983C4H5BN2O42,4-Dihydroxypyrimidine-5-boronic acid2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-ylboronic acid2,4-dihydroxypyrimidin-5-ylboronic acid5-Dihydroxyboranyl-1H-pyrimidine-2,4-dione2,4-Dioxo-1,2,3,4-tetrahydro-5-pyrimidinylboronic acidNSC82645
Show more names
RARECHEM AH PB 0173IFLAB-BB F1371-01525-Uracilboronic acid2,4-DIOXOPYRIMIDINE-5-BORONIC ACIDPYRIMIDINE-2,4(1H,3H)-DIONE BORONIC ACID6 2,4 Dihydroxypyrimidine-5-boronic acid.URACIL-5-BORONIC ACID ISO 9001：2015 REACH
5-dihydroxyboryluracilNCIOpen2_000963SCHEMBL321753SCHEMBL1420754DTXSID00292443PVEJOCQTIVCDNO-UHFFFAOYSA-NUracil-5-boronic acid, AldrichCPR2,4-DIOXO-1,2,3,4-TETRAHYDRO-5-PYRIMIDINEBORONIC ACID
Database identifiers
Properties
Computed structural properties
- Topological polar surface area
- 98.7 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 236
Physicochemical properties
- Melting point
- 300 °C · 300 °C
- Density
- 1.61 · 1.61±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 7.44 · 7.44±0.20(Predicted)
- form
- solid
- color
- White to off-white
- Water Solubility
- Slightly soluble in water.
- InChI
- 1S/C4H5BN2O4/c8-3-2(5(10)11)1-6-4(9)7-3/h1,10-11H,(H2,6,7,8,9)
- InChIKey
- PVEJOCQTIVCDNO-UHFFFAOYSA-N
- SMILES
- OB(O)C1=CNC(=O)NC1=O
- CAS DataBase Reference
- 70523 · 70523-22-7(CAS DataBase Reference)
- UNSPSC Code
- 12352106 · 12352106
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Danger
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (16.7%)
Safety data
- wgk
- WGK 3
- hs_code
- 2933599590
- risk_code
- 37/38-41
- Signal word
- Danger
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
UsesIt finds its application in the probing the interactions between boronic acids and cis-diol-containing biomolecules by affinity capillary electrophoresis. It is also used as an active pharmaceutical intermediate.
Suppliers41 total
韶远科技(上海)有限公司4000665055 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
Aladdin Scientific[email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
南京代盟化工有限公司02566880956 · [email protected]
济南德迈医药科技有限公司18669728830 15806766175 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
Related reactions
7 records
Compound notes
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