Methyl 5-methylpyridine-3-carboxylate

HCID 256308

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Basic information

CAS: 29681-45-6
Standard SMILES: COC(=O)c1cncc(C)c1
InChIKey: KQILMMLAGGFMCM-UHFFFAOYSA-N
Molecular formula: C8H9NO2
Average molar mass: 151.16 g/mol
Monoisotopic mass: 151.06332853

Names & identifiers

Preferred name: Methyl 5-methylpyridine-3-carboxylate
IUPAC: methyl 5-methylpyridine-3-carboxylate
English name: METHYL 5-METHYLNICOTINATE
Molecular formula: C8H9NO2
Molecular weight: 151.16

Names & synonyms

methyl 5-methylpyridine-3-carboxylateRefChem:817147681-694-8Methyl 5-Methylnicotinate29681-45-6MFCD01075739methyl5-methylnicotinate3-PYRIDINECARBOXYLIC ACID, 5-METHYL-, METHYL ESTER5-methylnicotinic acid methyl ester5-Methyl-nicotinic acid methyl ester5-METHYLPYRIDINE-3-CARBOXYLIC ACID METHYL ESTERSCHEMBL740311

Show more names

Methomyl Impurity 4Nicotinic Acid Impurity 29Nicotine Related Compound 5Methyl5-Methylnicotinate>Methyl5-methylnicotinate,94%5-methylnicotin methyl esterMETHYL 5-METHYLNICOTINATE ISO 9001：2015 REACH

MLS000737108DTXSID60292469HMS2884A12Methyl 5-methylnicotinate, AldrichCPRPB14201M2428Z1255419726methyl 5-methyl nicotinate

Database identifiers

CAS: 29681-45-6
PubChem CID: 256308
DTXSID: DTXSID60292469
ChEMBL: CHEMBL1508583
EC Number: 681-694-8
Nikkaji: J2.697.481J

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 39.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 147

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 46 · 46-48°C
Boiling point: 90 °C · 90°C 3mm
Density: 1.104 · 1.104±0.06 g/cm3(Predicted)
Flash point: 90 °C/3mm · 90°C/3mm
storage temp.: Inert atmosphere,Room Temperature
solubility: Soluble in Chloroform and Methanol.
pka: 3.49 · 3.49±0.20(Predicted)
form: Solid
color: White
BRN: 472498 · 472498
InChI: InChI=1S/C8H9NO2/c1-6-3-7(5-9-4-6)8(10)11-2/h3-5H,1-2H3
InChIKey: KQILMMLAGGFMCM-UHFFFAOYSA-N
SMILES: C1=NC=C(C)C=C1C(OC)=O
CAS DataBase Reference: 29681 · 29681-45-6
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/38
Safety Statements: 26 · 26-36
HazardClass: IRRITANT
HS Code: 2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 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: 36/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

UsesMETHYL 5-METHYLNICOTINATE is a metabolite of Nicotine. Used for the synthesis of (5-methylpyridin-3-yl)methanol, a key intermediate of Rupatadine fumarate.

Uses5-Methyl-N-nitrosonornicotine (5-MeNNN) was synthesized from methyl 5-methylnicotinate. 5-Methyl-N-nitrosonornicotine is used as the starting material in organic compound synthesis.