Methyl 2-amino-6-chloropyrimidine-4-carboxylate

HCID 239687

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Basic information

CAS: 6299-83-8
Standard SMILES: COC(=O)c1cc(Cl)nc(N)n1
InChIKey: FLKRTPIQMUGYRO-UHFFFAOYSA-N
Molecular formula: C6H6ClN3O2
Average molar mass: 187.58 g/mol
Monoisotopic mass: 187.01485411

Names & identifiers

Preferred name: Methyl 2-amino-6-chloropyrimidine-4-carboxylate
IUPAC: methyl 2-amino-6-chloropyrimidine-4-carboxylate
English name: NSC45042
Molecular formula: C6H6ClN3O2
Molecular weight: 187.58

Names & synonyms

methyl 2-amino-6-chloropyrimidine-4-carboxylate6299-83-8MFCD13195452NSC450424-Pyrimidinecarboxylic acid, 2-amino-6-chloro-, methyl esterMethyl 2-amino-6-chloro-4-pyrimidinecarboxylateSCHEMBL761174DTXSID50286357FLKRTPIQMUGYRO-UHFFFAOYSA-NGAA29983NSC-45042DB-351855

Show more names

(3E)-3-(phenylmethylene)-2-oxolanonemethyl 6-chloro-2-imino-2,3-dihydropyrimidine-4-carboxylate

CS-0242317EN300-247306F53473methyl2-amino-6-chloropyrimidine-4-carboxylateF658062methyl 2-amino-6-chloro-pyrimidine-4-carboxylate

Database identifiers

CAS: 6299-83-8
PubChem CID: 239687
DTXSID: DTXSID50286357

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 78.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 178

Physicochemical properties

Melting point: 135 · 135-137 °C(Solv: benzene (71-43-2))
Boiling point: 386.6 · 386.6±45.0 °C(Predicted)
Density: 1.465 · 1.465±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 1.04 · 1.04±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338