Basic information
- CAS
4241-27-4- Standard SMILES
Cc1ccc(C#N)c(=O)[nH]1- InChIKey
FIMGYEKEYXUTGD-UHFFFAOYSA-N- Molecular formula
- C7H6N2O
- Average molar mass
- 134.14 g/mol
- Monoisotopic mass
- 134.04801281
Names & identifiers
- Preferred name
- 3-Pyridinecarbonitrile, 1,2-dihydro-6-methyl-2-oxo-
- IUPAC
- 6-methyl-2-oxo-1H-pyridine-3-carbonitrile
- English name
- 3-Cyano-6-methyl-2(1H)-pyridinone
- Molecular formula
- C7H6N2O
- Molecular weight
- 134.14
Names & synonyms
4241-27-43-Pyridinecarbonitrile, 1,2-dihydro-6-methyl-2-oxo-NSC 15124Nicotinonitrile, 1,2-dihydro-6-methyl-2-oxo-EINECS 224-202-51,2-Dihydro-6-methyl-2-oxo-3-pyridinecarbonitrile1,2-Dihydro-6-methyl-2-oxonicotinonitrileDTXSID4063375RefChem:505118DTXCID2040109Nicotinonitrile, 1,2-dihydro-6-methyl-2-oxo-(8CI)224-202-5
Show more names
6-METHYL-3-CYANO-2-PYRIDONE6-Methyl-3-cyanopyridin-2ol5-cyano-6-hydroxy-2-picoline3-Cyano-6-methyl-2-pyridinol3-Cyano-6-methyl-2-pyridone,98%3-cyano-6-methyl-2(1h)-pyridone3-Cyano-6-methyl-2-pyridone >
3-Cyano-6-methyl-2(1H)-pyridinone2-hydroxy-6-methylnicotinonitrile3-Cyano-6-methyl-2-pyridone6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile6-methyl-2-oxo-1H-pyridine-3-carbonitrile2-hydroxy-6-methylpyridine-3-carbonitrile3-Cyano-2-hydroxy-6-methylpyridineMFCD00006013
Database identifiers
- CAS
4241-27-4
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 52.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 277
Experimental & physicochemical properties
LogP-0.13
Physicochemical properties
- Melting point
- 293 · 293-295 °C (lit.)
- Boiling point
- 247.23 °C · 247.23°C (rough estimate)
- Density
- 1.2296 · 1.2296 (rough estimate)
- refractive index
- 1.588 · 1.5880 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 9.03 · 9.03±0.10(Predicted)
- color
- White to Pale Yellow
- Water Solubility
- 2.38 g/L · 2.38 g/L (20 ºC)
- BRN
- 120412 · 120412
- InChI
- InChI=1S/C7H6N2O/c1-5-2-3-6(4-8)7(10)9-5/h2-3H,1H3,(H,9,10)
- InChIKey
- FIMGYEKEYXUTGD-UHFFFAOYSA-N
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 (97.9%): 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.9%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 3276
- hs_code
- 2933399990
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS06
- hazard_code
- Xn,Xi
- safety_code
- 36/37/39-26-22-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H301-H302+H312+H332-H315-H319-H335
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3-Pyridinecarbonitrile, 1,2-dihydro-6-methyl-2-oxo-: ACTIVE
Applications
Uses3-Cyano-6-methyl-2(1H)-pyridinone is a reactant used in the synthesis of Milrinone (M344680), a selective phosphodiesterase inhibitor with vasodilating and positive inotropic activity. 3-It has also been used in the preparation of the N3-pyridyl thiamine, a potent in vitro thiamine antagonist.
General DescriptionSupramolecular structures of coordination copper(I) compounds of 3-cyano-6-methyl-2(1H)-pyridinone has been investigated.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
27 records
Compound notes
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