3-Amino-5-nitroindazole

HCID 3136655

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Basic information

CAS: 41339-17-7
Standard SMILES: Nc1n[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: SWZRTDLKPZAFDT-UHFFFAOYSA-N
Molecular formula: C7H6N4O2
Average molar mass: 178.15 g/mol
Monoisotopic mass: 178.04907543

Names & identifiers

Preferred name: 3-Amino-5-nitroindazole
IUPAC: 5-nitro-1H-indazol-3-amine
English name: 3-Amino-5-nitroindazole
Molecular formula: C7H6N4O2
Molecular weight: 178.15

Names & synonyms

41339-17-73-AMINO-5-NITROINDAZOLEDTXSID40389689RefChem:276552DTXCID603405505-nitro-1H-indazol-3-amine3-Amino-5-nitro-1H-indazole1H-Indazol-3-amine, 5-nitro-MFCD001798245-Nitro-1H-indazol-3-ylamine5-Nitro-1H-indazole-3-ylamineSCHEMBL757425

Show more names

5-nitroindazol-3-aMine1H-Indazole, 3-amino-5-nitro-1H-Benzimidazole,2-(4-methoxyethyl)-

STK262281EN300-100293N12042Z15265033215-Nitro-1H-indazol-3-amine; 3-Amino-5-nitro-1H-indazole; 3-Amino-5-nitroindazole; 5-Nitro-1H-indazol-3-ylamine3-amino-5-Nitro-1H-indazole hydrochlorideFT-0601091A825519

Database identifiers

CAS: 41339-17-7
PubChem CID: 3136655
DTXSID: DTXSID40389689
EC Number: 112-427-0
Nikkaji: J583.229B

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 101 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 217

Physicochemical properties

Melting point: 254 · 254-256°C
Boiling point: 485.2 · 485.2±25.0 °C(Predicted)
Density: 1.631 · 1.631±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
pka: 12.6 · 12.60±0.40(Predicted)
Appearance: Light brown to orange Solid
InChI: InChI=1S/C7H6N4O2/c8-7-5-3-4(11(12)13)1-2-6(5)9-10-7/h1-3H,(H3,8,9,10)
InChIKey: SWZRTDLKPZAFDT-UHFFFAOYSA-N
SMILES: N1C2=C(C=C([N+]([O-])=O)C=C2)C(N)=N1
CAS DataBase Reference: 41339 · 41339-17-7(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.