6-chloro-1H-indazol-3-amine

HCID 85628CAS 16889-21-7

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Basic information

Standard SMILES: Nc1n[nH]c2cc(Cl)ccc12
InChIKey: BPTYMRSBTUERSW-UHFFFAOYSA-N
Molecular formula: C7H6ClN3
Average molar mass: 167.59 g/mol
Monoisotopic mass: 167.02502487

Names & identifiers

Preferred name: 6-chloro-1H-indazol-3-amine
IUPAC: 6-chloro-1H-indazol-3-amine
English name: 6-chloro-1H-indazol-3-amine
Molecular formula: C7H6ClN3
Molecular weight: 167.6

Names & synonyms

6-Chloro-1H-indazol-3-amine16889-21-7EINECS 240-925-9DTXSID20168616RefChem:104367DTXCID9091107240-925-93-Amino-6-chloro-1H-indazole41449-95-02H-Indazol-3-amine, 6-chloroMFCD000472073-AMINO-6-CHLOROINDAZOLE

Show more names

Zinc001544986-chloro-1H-indoleazole-3-amine6-Chloro-1H-Indazol-3-Amine (6-Chloro-1H-Indazol-3-Yl)Amine

1H-Indazol-3-amine, 6-chloro-6-chloro-1H-indazole-3-ylamine6-chloro-1H-indazol-3-ylamine3-amino-6-chlorindazol6-Chloro-3-aminoindazole3-amino-6-chloro-indazoleM85TMJ2E7K2H-Indazol-3-amine,6-chloro

Database identifiers

CAS: 16889-21-7
PubChem CID: 85628
DTXSID: DTXSID20168616
UNII: M85TMJ2E7K
EC Number: 240-925-9
Nikkaji: J236.890K

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 54.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 153

Physicochemical properties

Boiling point: 408.7 · 408.7±25.0 °C(Predicted)
Density: 1.533 · 1.533±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
pka: 13.72 · 13.72±0.40(Predicted)
Appearance: Off-white to pale purple Solid
InChI: InChI=1S/C7H6ClN3/c8-4-1-2-5-6(3-4)10-11-7(5)9/h1-3H,(H3,9,10,11)
InChIKey: BPTYMRSBTUERSW-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC(Cl)=C2)C(N)=N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesStarting from 6-chloro-1H-indazol-3-amine, the EDC/HOAt promoted coupling with the (S)-carboxylic acid derivative furnished (S)-1-(3-Amino-6-chloro-1H-indazol-1-yl)-2-methyl-3-phenoxypro-pan-1-one. This synthesis was performed to explore the structure-activity relationships (SAR) by substituting the indazole scaffold at the 6-position with a chlorine atom, facilitating the identification of novel CFTR potentiators.[1]