CAS 1458-16-8 Methyl 3-amino-6-iodopyrazine-2-carboxylate (HCID 11087124)

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Basic information

CAS: 1458-16-8
Standard SMILES: COC(=O)c1nc(I)cnc1N
InChIKey: FDLARAKNPMCCKJ-UHFFFAOYSA-N
Molecular formula: C6H6IN3O2
Average molar mass: 279.04 g/mol
Monoisotopic mass: 278.95047443

Names & identifiers

Preferred name: Methyl 3-amino-6-iodopyrazine-2-carboxylate
IUPAC: methyl 3-amino-6-iodopyrazine-2-carboxylate
English name: 3-AMINO-6-IODOPYRAZINE-2-CARBOXYLIC ACID METHYL ESTER
Molecular formula: C6H6IN3O2
Molecular weight: 279.04

Names & synonyms

Methyl 3-amino-6-iodopyrazine-2-carboxylate1458-16-8DTXSID10454772RefChem:354860DTXCID004055913-AMINO-6-IODOPYRAZINE-2-CARBOXYLIC ACID METHYL ESTERC6H6IN3O2MFCD099096402-Pyrazinecarboxylic acid, 3-amino-6-iodo-, methyl ester3-amino-6-iodo-pyrazine-2-carboxylic acid methyl esterSCHEMBL3003587Methyl 3-amino-6-iodo-pyrazine-2-carboxylate

Show more names

Methyl 3-aMino-6-iodopyra...3-amino-6-iodopyrazine-2-carboxylateMethyl3-amino-6-iodopyrazine-2-carboxylate,96%3-amino-6-iodo-2-pyrazinecarboxylic acid methyl ester

SCHEMBL29804434FDLARAKNPMCCKJ-UHFFFAOYSA-NAKOS015854560DS-0295PB10772SY110531DB-063629Methyl3-amino-6-iodopyrazine-2-carboxylate

Database identifiers

CAS: 1458-16-8
PubChem CID: 11087124
DTXSID: DTXSID10454772

Properties

Computed structural properties

XLogP: 0.9
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: 200 · 200-202℃
Boiling point: 387.9 · 387.9±42.0 °C(Predicted)
Density: 2.02 · 2.020±0.06 g/cm3 (20 ºC 760 Torr)
storage temp.: 2 · 2-8°C, protect from light
form: Solid
pka: -1.59 · -1.59±0.10(Predicted)
Appearance: Yellow to brown Solid
Sensitive: Light Sensitive
InChI: InChI=1S/C6H6IN3O2/c1-12-6(11)4-5(8)9-2-3(7)10-4/h2H,1H3,(H2,8,9)
InChIKey: FDLARAKNPMCCKJ-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=NC(I)=CN=C1N
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a