methyl 3-aminopyrazine-2-carboxylate

• ChemBase ID: 34951
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: c1(C(=O)OC)c(nccn1)N
• Canonical SMILES: COC(=O)c1nccnc1N
• InChI: InChI=1S/C6H7N3O2/c1-11-6(10)4-5(7)9-3-2-8-4/h2-3H,1H3,(H2,7,9)
• InChIKey: INCSQLZZXBPATR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-aminopyrazine-2-carboxylate
• IUPAC Traditional name: methyl 3-aminopyrazine-2-carboxylate
• Synonyms: Methyl 3-aminopyrazine-2-carboxylate; 2-Amino-3-(methoxycarbonyl)pyrazine; Methyl 3-amino-2-pyrazinecarboxylate; 3-Aminopyrazine-2-carboxylic Acid Methyl Ester; Methyl 2-aminopyrazine-3-carboxylate; NSC 123649; Methyl 3-Aminopyrazine-2-carboxylate; Methyl 3-Aminopyrazinecarboxylate; 3-Amino-2-pyrazinecarboxylic Acid Methyl Ester; Methyl 2-aminopyrazine-3-carboxylate; Methyl 3-aminopyrazine-2-carboxylate; 3-氨基吡嗪-2-羧酸甲酯

Database IDs

• CAS Number: 16298-03-6
• EC Number: 240-387-5
• MDL Number: MFCD00010097
• Beilstein Number: 127495
• PubChem SID: 160998258; 24846316; 24856495
• PubChem CID: 72669

CALCULATED PROPERTIES

• Acid pKa: 16.52812
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14275275
• LogD (pH = 7.4): 0.14275974
• Log P: 0.14275983
• Molar Refractivity: 38.4114 cm^3
• Polarizability: 14.19391 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Brown Solid
• Melting Point: 16 - 18°C; 167-169°C; 169-172 °C; 169-172 °C(lit.); 169-172°C; 171-174°C
• Hydrophobicity(logP): 0.058

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (CHN); 95%; 97%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C6H7N3O2

DETAILS

Sigma Aldrich - 276154

Application
Employed in reactions with isocyanates1 and aroyl chlorides2 for conversion to pteridinediones.
Packaging
1, 10 g in glass bottle