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5424-01-1 molecular structure
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3-aminopyrazine-2-carboxylic acid

ChemBase ID: 66364
Molecular Formular: C5H5N3O2
Molecular Mass: 139.1121
Monoisotopic Mass: 139.03817642
SMILES and InChIs

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

Cite this record

CBID:66364 http://www.chembase.cn/molecule-66364.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
5424-01-1
EC Number
226-558-7
MDL Number
MFCD00006141
Beilstein Number
124835
PubChem SID
24891269
24846317
162032102
PubChem CID
72656

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9717236  H Acceptors
H Donor LogD (pH = 5.5) -1.5414114 
LogD (pH = 7.4) -3.179115  Log P -0.0031342283 
Molar Refractivity 33.6423 cm3 Polarizability 12.14713 Å3
Polar Surface Area 89.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dimethyl Sulfoxide expand Show data source
Methanol expand Show data source
Apperance
Pale Brown Crystalline Solid expand Show data source
Melting Point
190-192°C (dec) expand Show data source
196-203°C expand Show data source
204-206(dec.)°C expand Show data source
204-206°C dec. expand Show data source
205°C (decomposes) expand Show data source
205-210 °C (dec.)(lit.) expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% expand Show data source
≥99% expand Show data source
95+% expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C5H5N3O2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02154767 external link
Crystalline
MP Biomedicals - 05221571 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - A76982 external link
Packaging
25 g in poly bottle
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • A-Rahim, Y.I., et al.: Phararmcology 52, 145 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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