Basic information
- CAS
1256789-73-7- Standard SMILES
COC(=O)c1cnc(Br)cc1Cl- InChIKey
ZEASAUSJELNJFI-UHFFFAOYSA-N- Molecular formula
- C7H5BrClNO2
- Average molar mass
- 250.48 g/mol
- Monoisotopic mass
- 248.91922
Names & identifiers
- Preferred name
- Methyl 6-bromo-4-chloronicotinate
- IUPAC
- methyl 6-bromo-4-chloropyridine-3-carboxylate
- English name
- Methyl 6-broMo-4-chloronicotinate
- Molecular formula
- C7H5BrClNO2
- Molecular weight
- 250.48
Names & synonyms
methyl 6-bromo-4-chloronicotinate1256789-73-7methyl 6-bromo-4-chloropyridine-3-carboxylateMFCD182578473-Pyridinecarboxylic acid, 6-bromo-4-chloro-, methyl esterSCHEMBL4020131methyl6-bromo-4-chloronicotinateDTXSID80744293methyl 6-bromo-4-chloro-pyridine-3-carboxylateSCHEMBL31637984AKOS024262309CS-W022874
Show more names
methyl 6-chloronicotinate
DS-9120SY112591DB-370967F386527
Database identifiers
- CAS
1256789-73-7- PubChem CID
- 71299178
- DTXSID
DTXSID80744293
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 39.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 179
Physicochemical properties
- Melting point
- 68 · 68 - 71°C
- Boiling point
- 301.9 · 301.9±37.0 °C(Predicted)
- Density
- 1.684 · 1.684±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- Chloroform (Slightly), DMSO (Slightly)
- pka
- -1.24 · -1.24±0.10(Predicted)
- form
- Solid
- color
- White to Off-White
- InChI
- InChI=1S/C7H5BrClNO2/c1-12-7(11)4-3-10-6(8)2-5(4)9/h2-3H,1H3
- InChIKey
- ZEASAUSJELNJFI-UHFFFAOYSA-N
- SMILES
- C1=NC(Br)=CC(Cl)=C1C(OC)=O
- HS Code
- 2933399990 · 2933399990
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2933399990
Chemistry & industry
Applications
UsesMethyl 6-Bromo-4-chloronicotinate can be used as TNFα and IRAK4 inhibitors.
Suppliers61 total
陕西凯尔凯医药科技有限公司029-2148545164 17392779578 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Aladdin Scientific[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
重庆旭晗科技有限公司13668063927; 13668063927 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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