CAS 826-85-7 1-Phenylpyrazol-5-ylamine (HCID 70006)

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Basic information

CAS: 826-85-7
Standard SMILES: Nc1ccnn1-c1ccccc1
InChIKey: ZVNYYNAAEVZNDW-UHFFFAOYSA-N
Molecular formula: C9H9N3
Average molar mass: 159.19 g/mol
Monoisotopic mass: 159.07964729

Names & identifiers

Preferred name: 1-Phenylpyrazol-5-ylamine
IUPAC: 2-phenylpyrazol-3-amine
English name: 5-Amino-1-phenylpyrazole
Molecular formula: C9H9N3
Molecular weight: 159.19

Names & synonyms

1-Phenyl-1H-pyrazol-5-amine1-Phenylpyrazol-5-ylamineRefChem:435741212-563-15-Amino-1-phenylpyrazole826-85-72-phenylpyrazol-3-amine5-Amino-1-phenyl-1H-pyrazole1-Phenyl-5-aminopyrazolePyrazole, 5-amino-1-phenyl-1H-Pyrazol-5-amine, 1-phenyl-MFCD00020734

Show more names

BUTTPARK 23\09-46Aminophenylpyrazole5-amino-1-phenyl-pyrazol1-phenyl-1h-pyrazol-5-amin(2-phenylpyrazol-3-yl)amine

EINECS 212-563-1BRN 0123558NSC75786NSC-757865-amino-1-phenyl-pyrazoleOprea1_726805SCHEMBL433371MLS000736822

Database identifiers

CAS: 826-85-7
PubChem CID: 70006
DTXSID: DTXSID80231911
ChEMBL: CHEMBL1411600
UNII: 6EC7QM6WEV
EC Number: 212-563-1
Nikkaji: J38.370H

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 43.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 143

Physicochemical properties

Melting point: 51 °C · 51°C
Boiling point: 123 · 123-130 °C(Press: 0.2 Torr)
Density: 1.2 · 1.20±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: 3.17 · 3.17±0.10(Predicted)
color: White to Light Orange-Yellow
InChI: InChI=1S/C9H9N3/c10-9-6-7-11-12(9)8-4-2-1-3-5-8/h1-7H,10H2
InChIKey: ZVNYYNAAEVZNDW-UHFFFAOYSA-N
SMILES: N1(C2=CC=CC=C2)C(N)=CC=N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.6%): 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 41 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 (97.6%)

Safety data

rtecs: UQ6108000
hs_code: 2933199090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications

Uses5-Amino-1-phenylpyrazole is a reagent that is used in the synthesis of sulfaphenazole(S689020) derivatives as inhibitors and tools for comparing active sites of human liver cytochromes P 450 2C subfamily.