CAS 25940-35-6 Pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (HCID 1910189)

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Basic information

CAS: 25940-35-6
Standard SMILES: O=C(O)c1cnn2cccnc12
InChIKey: HNYVPKNVKSTVJO-UHFFFAOYSA-N
Molecular formula: C7H5N3O2
Average molar mass: 163.13 g/mol
Monoisotopic mass: 163.0381764

Names & identifiers

Preferred name: Pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
IUPAC: pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
English name: PYRAZOLO[1,5-A]PYRIMIDINE-3-CARBOXYLIC ACID
Molecular formula: C7H5N3O2
Molecular weight: 163.13

Names & synonyms

Pyrazolo[1,5-a]pyrimidine-3-carboxylic acid25940-35-6DTXSID70365572Pyrazolo(1,5-a)pyrimidine-3-carboxylic acidRefChem:376212DTXCID40316612681-761-1HNYVPKNVKSTVJO-UHFFFAOYSA-NMFCD01975194C7H5N3O2Pyrazolo[1,5-a]pyrimidine-3-carboxylicacidBAS 01516081

Show more names

Pyrazolo[1,5-a]pyrimidin-3-carboxylic acidAlbb-005394AKOS B001273ART-CHEM-BB B001273TIMTEC-BB SBB0069953-pyrazolo[1,5-a]pyrimidinecarboxylic acidPyrazolo[1,5-a]pyrimidine-3-carboxylic acid(I)

3-Carboxypyrazolo[1,5-a]pyrimidineSCHEMBL309036F2192-0011DS-2609SY027529TS-00112Z2838621988-hydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid

Database identifiers

CAS: 25940-35-6
PubChem CID: 1910189
DTXSID: DTXSID70365572
EC Number: 681-761-1

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 67.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 197

Physicochemical properties

Melting point: 180 °C · 180°C
Density: 1.58 · 1.58±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: -1.71 · -1.71±0.41(Predicted)
form: solid
Appearance: Yellow to brown Solid
Water Solubility: Soluble in water
InChI: InChI=1S/C7H5N3O2/c11-7(12)5-4-9-10-3-1-2-8-6(5)10/h1-4H,(H,11,12)
InChIKey: HNYVPKNVKSTVJO-UHFFFAOYSA-N
SMILES: C12=C(C(O)=O)C=NN1C=CC=N2
CAS DataBase Reference: 25940 · 25940-35-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (88.9%)

Safety data

wgk: 3
hs_code: 2916399090
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302-H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P270-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications

UsesPyrazolo[1,5-a]pyrimidine-3-carboxylic acid, is used as a chemicals, pharmaceutical intermediates, reagents. It is an important raw material and intermediate used in pharmaceuticals, agro based and dye stuff fields.