3-Amino-4-carboxamidopyrazole hemisulfate
Basic information
- CAS
27511-79-1- Standard SMILES
NC(=O)c1cn[nH]c1N.NC(=O)c1cn[nH]c1N.O=S(=O)(O)O- InChIKey
UMPKASYMNORSRO-UHFFFAOYSA-N- Molecular formula
- C8H14N8O6S
- Average molar mass
- 350.32 g/mol
- Monoisotopic mass
- 350.07570137
Names & identifiers
- Preferred name
- 3-Amino-4-carboxamidopyrazole hemisulfate
- IUPAC
- bis(5-amino-1H-pyrazole-4-carboxamide);sulfuric acid
- English name
- 3-Amino-4-pyrazolecarboxamide hemisulfate
- Molecular formula
- C8H14N8O6S
- Molecular weight
- 350.31
Names & synonyms
27511-79-11H-Pyrazole-4-carboxamide, 3-amino-, sulfate (2:1)5-Aminopyrazole-4-carboxamide hemisulphate6H5TH7QBY83-Amino-4-carboxamidopyrazole hemisulfateUNII-6H5TH7QBY8EINECS 248-503-6EC 248-503-6DTXSID90181933PYRAZOLE-4-CARBOXAMIDE, 3-AMINO-, SULFATE (2:1)RefChem:198229DTXCID30104424
Show more names
3-Amino Pyrazole Carboxamide HemisulphateAllopurinol Related CoMpound AAllopurinol impurity A CRS3-AMino Pyrazole CarboxaMide HeMisulfate3-AMINOPYRAZOLE-4-CARBOXAMIDE HEMISULPHATEsemisulfateAllopurinol EP Imp A3-Amino-4-pyrazoleca
248-503-63-Amino-4-pyrazolecarboxamide hemisulfate3-Amino-1H-pyrazole-4-carboxamide sulfate(2:1)3-Amino-1H-pyrazole-4-carboxamide Hemisulfate3-Amino-4-carbamoylpyrazole Hemisulfate3-Amino-4-pyrazolecarboxamide hemisulfate saltMFCD000130933-Aminopyrazole-4-carboxamide Hemisulfate
Database identifiers
- CAS
27511-79-1- PubChem CID
- 2723907
- DTXSID
DTXSID90181933- UNII
- 6H5TH7QBY8
- EC Number
- 248-503-6
Properties
Computed structural properties
- Topological polar surface area
- 279 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 207
Physicochemical properties
- Melting point
- 224 °C · 224 °C (dec.)(lit.)
- Density
- 0.84 · 0.84
- storage temp.
- 2 · 2-8°C
- solubility
- DMSO (Slightly), Methanol (Very Slightly), Water (Slightly, Heated, Sonicated)
- form
- Solid
- color
- White to Pale Brown
- BRN
- 3767200 · 3767200
- Stability
- Hygroscopic
- InChI
- InChI=1S/2C4H6N4O.H2O4S/c2*5-3-2(4(6)9)1-7-8-3;1-5(2,3)4/h2*1H,(H2,6,9)(H3,5,7,8);(H2,1,2,3,4)
- InChIKey
- UMPKASYMNORSRO-UHFFFAOYSA-N
- SMILES
- C1(C(=O)N)=CNN=C1N.C1(C(=O)N)=CNN=C1N.S(=O)(=O)(O)O
- FDA UNII
- 6 H5TH7QBY8 · 6H5TH7QBY8
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
REACH registered substance: 5-aminopyrazole-4-carboxamide hemisulphate (EC: 248-503-6)
1H-Pyrazole-4-carboxamide, 3-amino-, sulfate (2:1): Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Irrit. 2 (25%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29331990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
Chemistry & industry
Applications
UsesAllopurinol (A547300) impurity. A pyrazole derivative that has been shown to induce neoplasm immunogenicity.
Uses3-Amino-4-pyrazolecarboxamide hemisulfate salt was used to prepare 3-carbamoyl derivatives.
UsesReactant involved in synthesis of:Triazines and their phosphorus analogsPyrazolo[3,4-d]pyrimidines for use as cyclin-dependent kinase 2 inhibitors
General DescriptionPharmaceutical secondary standards for application in quality control provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards
Suppliers
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Compound notes
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