Basic information
- CAS
78686-77-8- Standard SMILES
COC(=O)c1cnc(Cl)c(Br)c1- InChIKey
WINGWVOUOFMOJQ-UHFFFAOYSA-N- Molecular formula
- C7H5BrClNO2
- Average molar mass
- 250.48 g/mol
- Monoisotopic mass
- 248.91922
Names & identifiers
- Preferred name
- Methyl 5-bromo-6-chloronicotinate
- IUPAC
- methyl 5-bromo-6-chloropyridine-3-carboxylate
- English name
- Methyl 5-bromo-6-chloropyridine-3-carboxylate
- Molecular formula
- C7H5BrClNO2
- Molecular weight
- 250.48
Names & synonyms
Methyl 5-bromo-6-chloronicotinate78686-77-8DTXSID70377397RefChem:356028DTXCID70328425640-580-8methyl 5-bromo-6-chloropyridine-3-carboxylateMFCD038448555-Bromo-6-chloronicotinic acid methyl ester5-bromo-6-chloro-nicotinic acid methyl ester3-Pyridinecarboxylic acid, 5-bromo-6-chloro-, methyl ester5-bromo-6-chloro-3-pyridinecarboxylic acid methyl ester
Show more names
Methyl 5-bromo-6-chl5-Bromo-6-Chloro methyl nicotinateMethyl-5-bromo-6-chloronicotinic acid5-bromo-3-methoxy-1,2-dihydropyridin-2-oneMethyl 5-bromo-6-chloropyridin-3-carboxylateMethyl 3-bromo-2-chloropyridine-5-carboxylate
methyl 5-bromo-6-chloro-3-pyridinecarboxylate7W-0337Z12692198195-Bromo-6-chloronicotinic Acid Methyl Ester; Methyl 5-Bromo-6-chloro-3-pyridinecarboxylate;METHYL5-BROMO-6-CHLORONICOTINATENicergoline Impurity 37A9875methyl 5-bromo-6-chloro-pyridine-3-carboxylate
Database identifiers
- CAS
78686-77-8- PubChem CID
- 2764313
- DTXSID
DTXSID70377397- UNII
- 9ZW26EV22P
- EC Number
- 640-580-8
- Nikkaji
- J3.316.481E
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
- 75 · 75-77°C
- Boiling point
- 279.2 · 279.2±35.0 °C(Predicted)
- Density
- 1.684 · 1.684
- refractive index
- 1.568 · 1.568
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- Chloroform (Slightly), Methanol (Slightly), Water (Slightly)
- pka
- -2.84 · -2.84±0.10(Predicted)
- form
- Solid
- color
- White to Off-White
- InChI
- InChI=1S/C7H5BrClNO2/c1-12-7(11)4-2-5(8)6(9)10-3-4/h2-3H,1H3
- InChIKey
- WINGWVOUOFMOJQ-UHFFFAOYSA-N
- SMILES
- C1=NC(Cl)=C(Br)C=C1C(OC)=O
- CAS DataBase Reference
- 78686 · 78686-77-8
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335-H302
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (60%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 5 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2933399990
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335-H302
- Precautionary statements
- P301+P312+P330-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
UsesMethyl 5-Bromo-6-chloronicotinate can be used to treat diseases related to S1PR1.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
上海策嵘生物科技有限公司[email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
Related reactions
148 records
Compound notes
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