Basic information
- CAS
34253-01-5- Standard SMILES
COC(=O)c1cncnc1- InChIKey
XMVNUAHPLDBEJH-UHFFFAOYSA-N- Molecular formula
- C6H6N2O2
- Average molar mass
- 138.12 g/mol
- Monoisotopic mass
- 138.04292743
Names & identifiers
- Preferred name
- Methyl pyrimidine-5-carboxylate
- IUPAC
- methyl pyrimidine-5-carboxylate
- English name
- METHYL PYRIMIDINE-5-CARBOXYLATE
- Molecular formula
- C6H6N2O2
- Molecular weight
- 138.12
Names & synonyms
methyl pyrimidine-5-carboxylate34253-01-5MT5P89WR6J5-PYRIMIDINECARBOXYLIC ACID, METHYL ESTER5-Methoxycarbonylpyrimidine5-Pyrimidinecarboxylic acid, methylesterNSC 77421NSC-77421DTXSID10878878RefChem:158014DTXCID501016906624-419-9
Show more names
RARECHEM AL BF 1377Methyl pyrimidine-5-carboxylate 95%METHYL PYRIMIDINE-5-CARBOXYLATE ISO 9001：2015 REACH5-Pyrimidinecarboxylic acid, methyl ester (6CI,7CI,8CI,9CI)
MFCD06204205NSC77421UNII-MT5P89WR6J5-Pyrimidicarboxylic acid methyl ester5-pyrimidinecarboxylic acid methyl ester5-Methoxycarbonyl-pyrimidineNCIOpen2_000892SCHEMBL2491694
Database identifiers
- CAS
34253-01-5- PubChem CID
- 253902
- DTXSID
DTXSID10878878- UNII
- MT5P89WR6J
- EC Number
- 624-419-9
- Nikkaji
- J293.837E
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 52.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 121
Experimental & physicochemical properties
LogP0.03
Physicochemical properties
- Melting point
- 76 · 76-81 °C
- Boiling point
- 224.3 · 224.3±13.0 °C(Predicted)
- Density
- 1.213 · 1.213±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- solid
- pka
- 1.13 · 1.13±0.10(Predicted)
- Appearance
- Off-white to yellow Solid
- InChI
- 1S/C6H6N2O2/c1-10-6(9)5-2-7-4-8-3-5/h2-4H,1H3
- InChIKey
- XMVNUAHPLDBEJH-UHFFFAOYSA-N
- SMILES
- COC(=O)c1cncnc1
- CAS DataBase Reference
- 34253 · 34253-01-5
- FDA UNII
- 5 P89WR6J · MT5P89WR6J
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 315 · H315-H318-H335
- Precautionary statements
- 280 · P280-P302+P352-P305+P351+P338+P310
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 37 · 37/38-41
- Safety Statements
- 26 · 26-39
- WGK Germany
- 3 · 3
- HS Code
- 2933599590 · 2933599590
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 1 Skin · Eye Dam. 1Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/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)
Aggregated GHS information provided per 39 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
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2933599590
- risk_code
- 37/38-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xi
- safety_code
- 26-39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H318-H335
- Hazard Classifications
- Eye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280-P302+P352-P305+P351+P338+P310
Chemistry & industry
Applications
UsesMETHYL PYRIMIDINE-5-CARBOXYLATE is an important electron-deficient heterocyclic organic synthesis intermediate and a versatile molecular building block. It can serve as a key precursor for the development of kinase inhibitors, anticancer agents, antiviral agents, antifungal agents and central nervous system (CNS) drugs. The methoxycarbonyl functional group in its molecular structure can participate in a variety of reaction systems, including ester hydrolysis, reduction, amidation and condensation, and is widely used in the field of pharmaceutical synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers92 total
Hangzhou Milon Pharmatech Co.,Ltd.+86-18083715844 · [email protected]
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
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Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
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杭州东帆化学有限公司86-0571-85151182
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skychemical Co.Ltd021-20958197 20965099 · [email protected]
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Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
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成都瑞欧克科技有限公司028-64353063 · [email protected]
南京菲泓科技有限公司025-58855213 · [email protected]
常州施力医药科技有限公司051988727299; 13961229012 · [email protected]
广东翁江化学试剂有限公司0751-2886766 13927870850 · [email protected]
湖北源梦生物科技有限公司027-68897569 18120462897 · [email protected]
嘉兴市浙嘉生物科技有限公司0573-85609002 · [email protected]
上海再启生物技术有限公司021-54824098, 021-37212705 021-37212706, 13391256916 · [email protected]
武汉凯威斯科技有限公司027-67849912 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
南京药石科技股份有限公司4000255188 · [email protected]
Related reactions
7 records
Compound notes
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