Basic information
- CAS
110284-78-1- Standard SMILES
COc1cc(OC)nc(Oc2ccccc2C(=O)O)n1- InChIKey
KPJNHFDQZKAJKW-UHFFFAOYSA-N- Molecular formula
- C13H12N2O5
- Average molar mass
- 276.24 g/mol
- Monoisotopic mass
- 276.07462148
Names & identifiers
- Preferred name
- 2-((4,6-Dimethoxypyrimidin-2-yl)oxy)benzoic acid
- IUPAC
- 2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid
- English name
- 2-[(4,6-Dimethoxypyrimidin-2-yl)oxy]benzoic acid
- Molecular formula
- C13H12N2O5
- Molecular weight
- 276.24
Names & synonyms
2-[(4,6-Dimethoxypyrimidin-2-yl)oxy]benzoic acid2-((4,6-Dimethoxypyrimidin-2-yl)oxy)benzoic acidRefChem:448392674-443-9110284-78-12-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acidMFCD002030662-[(4,6-Dimethoxy-2-pyrimidinyl)oxy]benzoic acidPeakdale1_000041SCHEMBL3886220Benzoicc acid, 2-((4,6-dimethoxy-2-pyrimidinyl)oxy)-CHEMBL2289327
Show more names
Benzoic acid, 2-[(4,6-dimethoxy-2-pyrimidinyl)oxy]-2-[(4,6-Dimethoxypyrimidin-2-yl)oxy]benzoic acid 95+%
HMS518B19DTXSID50149195KPJNHFDQZKAJKW-UHFFFAOYSA-NAKOS015852186SB60598BS-49269DB-040913CS-0150453
Database identifiers
- CAS
110284-78-1- PubChem CID
- 184185
- DTXSID
DTXSID50149195- ChEMBL
CHEMBL2289327- EC Number
- 674-443-9
- Nikkaji
- J579.364E
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 90.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 316
Physicochemical properties
- Melting point
- 154 · 154-155
- Boiling point
- 500.6 · 500.6±60.0 °C(Predicted)
- Density
- 1.334 · 1.334±0.06 g/cm3(Predicted)
- pka
- 2.85 · 2.85±0.36(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319
- Precautionary statements
- 501 · P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312
- Hazard Codes
- Xi
- Risk Statements
- 43 · 43
- Safety Statements
- 36 · 36/37
- Hazard Note
- Irritant
- HS Code
- 2933599590 · 2933599590
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
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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2933599590
- risk_code
- 43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 36/37
- Hazard statements
- H302+H312+H332-H315-H319
- Precautionary statements
- P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers14 total
郑州汇聚化工有限公司0371-53399770 18037166334 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
郑州为易化工产品有限公司0371-88888888 qq272369594;2159423853qq · [email protected]
合肥钼凯医药科技有限公司18130062233 · [email protected]
上海康恩博医药科技有限公司400-1388-521 17510465506 · [email protected]
聿锦（天津）科技有限公司13370351217 kungfu1217@1 · [email protected]
Related reactions
15 records
Compound notes
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