3-aminopyrazine-2-carboxylic acid

• ChemBase ID: 66364
• Molecular Formular: C5H5N3O2
• Molecular Mass: 139.1121
• Monoisotopic Mass: 139.03817642
• SMILES: c1(c(nccn1)N)C(=O)O
• Canonical SMILES: OC(=O)c1nccnc1N
• InChI: InChI=1S/C5H5N3O2/c6-4-3(5(9)10)7-1-2-8-4/h1-2H,(H2,6,8)(H,9,10)
• InChIKey: ZAGZIOYVEIDDJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopyrazine-2-carboxylic acid
• IUPAC Traditional name: 3-aminopyrazine-2-carboxylic acid
• Synonyms: 3-Amino-pyrazine-2-carboxylic Acid; 3-Amino-2-pyrazinecarboxylic Acid; 3-Aminopyrazine-2-carboxylic acid; 3-Aminopyrazine-2-carboxylic acid 98%; 3-Amino-2-pyrazinecarboxylic acid; 3-Aminopyrazine-2-carboxylic acid; 3-氨基吡嗪-2-羧酸; 3-氨基哌嗪-2-羧酸

Database IDs

• CAS Number: 5424-01-1
• EC Number: 226-558-7
• MDL Number: MFCD00006141
• Beilstein Number: 124835
• PubChem SID: 24846317; 24891269; 162032102
• PubChem CID: 72656

CALCULATED PROPERTIES

• Acid pKa: 3.9717236
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5414114
• LogD (pH = 7.4): -3.179115
• Log P: -0.0031342283
• Molar Refractivity: 33.6423 cm^3
• Polarizability: 12.14713 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol
• Apperance: Pale Brown Crystalline Solid
• Melting Point: 190-192°C (dec); 196-203°C; 204-206(dec.)°C; 204-206°C dec.; 205°C (decomposes); 205-210 °C (dec.)(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0%; ≥99%; 95+%; 98%; 98+%
• Grade: technical
• Empirical Formula (Hill Notation): C5H5N3O2

DETAILS

MP Biomedicals - 02154767

Crystalline

MP Biomedicals - 05221571

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A76982

Packaging
25 g in poly bottle
5 g in glass bottle

Toronto Research Chemicals - A628925

Antidiabetic.

REFERENCES

• A-Rahim, Y.I., et al.: Phararmcology 52, 145 (1996)