3,5-Dimethylpyridin-1-ium-1-olate

HCID 19485

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Basic information

CAS: 3718-65-8
Standard SMILES: Cc1cc(C)c[n+]([O-])c1
InChIKey: SSTLCMOZTCLOLQ-UHFFFAOYSA-N
Molecular formula: C7H9NO
Average molar mass: 123.15 g/mol
Monoisotopic mass: 123.06841391

Names & identifiers

Preferred name: 3,5-Dimethylpyridin-1-ium-1-olate
IUPAC: 3,5-dimethyl-1-oxidopyridin-1-ium
English name: 3,5-Dimethylpyridine-N-oxide
Molecular formula: C7H9NO
Molecular weight: 123.15

Names & synonyms

3,5-dimethylpyridin-1-ium-1-olateRefChem:487049628-076-63718-65-83,5-DIMETHYLPYRIDINE-N-OXIDE3,5-dimethylpyridine 1-oxide3,5-Dimethylpyridine N-oxide3,5-Dimethylpyridine-1-oxide3,5-dimethyl-1-oxidopyridin-1-iumMFCD00126839Pyridine, 3,5-dimethyl-, 1-oxideOmeprazole Impurity 66

Show more names

RARECHEM AQ NN 0181Esomeprazole Impurity 2013,5-Dimethylpyridinium-1-olatePyridine,3,5-dimethyl-, 1-oxide3,5-Dimethylpyridine N-oxide 97%

NSC2722713,5-Lutidine N-Oxide3,5-Lutidine, 1-oxideVHA4C683RA3,5-dimethylpyridine1-oxideSCHEMBL8918643,5-dimethyl-pyridine-N-oxideDTXSID50190662

Database identifiers

CAS: 3718-65-8
PubChem CID: 19485
DTXSID: DTXSID50190662
UNII: VHA4C683RA
EC Number: 628-076-6
Nikkaji: J304.699K

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 25.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 84

Physicochemical properties

Melting point: 100 · 100-104 °C (lit.)
Boiling point: 168 °C/23mmHg · 168°C/23mmHg(lit.)
Density: 1 · 1.00±0.1 g/cm3(Predicted)
pka: 1 · pK1:1.181(+1) (25°C)
form: powder to crystal
color: White to Light yellow to Light orange
InChI: 1S/C7H9NO/c1-6-3-7(2)5-8(9)4-6/h3-5H,1-2H3
InChIKey: SSTLCMOZTCLOLQ-UHFFFAOYSA-N
SMILES: Cc1cc(C)c[n+]([O-])c1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 2933.39 · 2933.39.9200
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2933.39.9200
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses3,5-Lutidine N-Oxide is used as a reagent in the synthesis of 3,5-Dimethyl-4-nitropyridine 1-Oxide (D473635); an intermediate used to prepare 2-[(2-pyridylmethyl)thio or -sulfinyl]benzimidazoles as antiulcer agents.

Uses3,5-Dimethylpyridine N-oxide may be used to synthesize isotactic poly(NIPAAm)s [NIPAAm = N-isopropylacrylamide].