CAS 2450-08-0 Methyl pyrimidine-4-carboxylate (HCID 254248)

Substructure search Find similar structures

Basic information

CAS: 2450-08-0
Standard SMILES: COC(=O)c1ccncn1
InChIKey: GXZQHMHLHHUHAM-UHFFFAOYSA-N
Molecular formula: C6H6N2O2
Average molar mass: 138.12 g/mol
Monoisotopic mass: 138.04292743

Names & identifiers

Preferred name: Methyl pyrimidine-4-carboxylate
IUPAC: methyl pyrimidine-4-carboxylate
English name: Pyrimidine-4-carboxylic acid methyl ester
Molecular formula: C6H6N2O2
Molecular weight: 138.12

Names & synonyms

methyl pyrimidine-4-carboxylate2450-08-0DTXSID90291809RefChem:818065DTXCID90242952987-958-1InChI=1/C6H6N2O2/c1-10-6(9)5-2-3-7-4-8-5/h2-4H,1HPyrimidine-4-carboxylic acid methyl ester4-PYRIMIDINECARBOXYLIC ACID, METHYL ESTERmethyl 4-Pyrimidine CarboxylateMFCD00234184methylpyrimidine-4-carboxylate

Show more names

NSC 78314DNA, sodium complexesMethyl pyrimidine-4-carbo...METHYL 4-PYRIMDINE CARBOXYLATEmethyl 4-pyrimidinylcarboxylate4-Pyrimidinecarboxylic acid methyl ester4-Pyrimidinecarboxylic acid, methyl ester (6CI,7CI,8CI,9CI)

4-methoxycarbonylpyrimidinemethyl4-pyrimidinylcarboxylatemethyl-4-pyrimidinecarboxylateSY019964NSC783146-carbomethoxypyrimidine4-carbomethoxy-pyrimidineMethyl 4-pyrimidinecarboxylate

Database identifiers

CAS: 2450-08-0
PubChem CID: 254248
DTXSID: DTXSID90291809
EC Number: 987-958-1
Nikkaji: J293.839A

Properties

Computed structural properties

XLogP: -0.3
Topological polar surface area: 52.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 127

Experimental & physicochemical properties

LogP-0.27

Physicochemical properties

Melting point: 63 · 63-68℃
Boiling point: 224 ℃ · 224℃
Density: 1.213 · 1.213
Flash point: 89 ℃ · 89℃
storage temp.: 2 · 2-8°C
solubility: 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; Ethanol: 25 mg/ml; PBS (pH 7.2): 10 mg/ml
form: A crystalline solid
pka: -0.83 · -0.83±0.10(Predicted)
Appearance: white to yellow solid
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 315 · H315-H318-H335
Precautionary statements: 271 · P271-P280
HS Code

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.