2,5-Dichloro-4,6-dimethylpyridine-3-carbonitrile
Basic information
- CAS
91591-63-8- Standard SMILES
Cc1nc(Cl)c(C#N)c(C)c1Cl- InChIKey
UCGWYTUBYASPFG-UHFFFAOYSA-N- Molecular formula
- C8H6Cl2N2
- Average molar mass
- 201.05 g/mol
- Monoisotopic mass
- 199.9908036
Names & identifiers
- Preferred name
- 2,5-Dichloro-4,6-dimethylpyridine-3-carbonitrile
- IUPAC
- 2,5-dichloro-4,6-dimethylpyridine-3-carbonitrile
- English name
- 2,5-Dichloro-4,6-dimethylnicotinonitrile
- Molecular formula
- C8H6Cl2N2
- Molecular weight
- 201.05
Names & synonyms
2,5-dichloro-4,6-dimethylpyridine-3-carbonitrileRefChem:444283639-346-82,5-Dichloro-4,6-dimethylnicotinonitrile91591-63-8MFCD000526312,5-Dichloro-4,6-dimethyl-3-pyridinecarbonitrile3-Pyridinecarbonitrile, 2,5-dichloro-4,6-dimethyl-3-Cyano-2,5-dichloro-4,6-dimethylpyridine2,5-dichloro-3-cyano-4,6-dimethylpyridine2,5-dichloro-4,6-dimethyl-pyridine-3-carbonitrileNSC-341973
Show more names
2,5-Dichloro-4,6-dimethylnicotinonitrile 95+%3-Pyridinecarbonitrile,2,5-dichloro-4,6-dimethyl-2,5-Dichloro-4,6-dimethylpyridine-3-carbonitrile, 3-Cyano-2,5-dichloro-4,6-dimethylpyridine
3-Pyridinecarbonitrile,5-dichloro-4,6-dimethyl-NSC341973NL7PQ926CNSCHEMBL8471830SCHEMBL29799018DTXSID50319215SBB092706STK724629
Database identifiers
- CAS
91591-63-8- PubChem CID
- 334852
- DTXSID
DTXSID50319215- UNII
- NL7PQ926CN
- EC Number
- 639-346-8
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 36.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 210
Physicochemical properties
- Melting point
- 82 °C · 82 °C
- Boiling point
- 304.6 · 304.6±37.0 °C(Predicted)
- Density
- 1.36 · 1.36
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- form
- solid
- pka
- -2.79 · -2.79±0.10(Predicted)
- color
- White
- InChI
- InChI=1S/C8H6Cl2N2/c1-4-6(3-11)8(10)12-5(2)7(4)9/h1-2H3
- InChIKey
- UCGWYTUBYASPFG-UHFFFAOYSA-N
- SMILES
- C1(Cl)=NC(C)=C(Cl)C(C)=C1C#N
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xi,Xn
- Risk Statements
- 20 · 20/21/22-36/37/38
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
H302 (13.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: 2,5-dichloro-4,6-dimethylpyridine-3-carbonitrile (EC: 639-346-8)
Hazard Classes and CategoriesAcute Tox. 4 (13.2%)
Safety data
- hs_code
- 2933399990
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses2,5-Dichloro-4,6-dimethyl-3-pyridinecarbonitrile, can be used for the synthesis of a selective muscarinic receptor 4 (M4) positive allosteric modulator called ML253, which is a potent and brain penetrant compound that is active in a preclinical model of schizophrenia.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
2 records
Compound notes
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