N-(4-Chlorophenyl)-1H-benzotriazole-1-methanamine
Basic information
- CAS
62001-32-5- Standard SMILES
Clc1ccc(NCn2nnc3ccccc32)cc1- InChIKey
PHAXIVPIOCGFIQ-UHFFFAOYSA-N- Molecular formula
- C13H11ClN4
- Average molar mass
- 258.7 g/mol
- Monoisotopic mass
- 258.0672241
Names & identifiers
- Preferred name
- N-(4-Chlorophenyl)-1H-benzotriazole-1-methanamine
- IUPAC
- N-(benzotriazol-1-ylmethyl)-4-chloroaniline
- English name
- Benzotriazol-1-ylmethyl-(4-chloro-phenyl)-amine
- Molecular formula
- C13H11ClN4
- Molecular weight
- 258.71
Names & synonyms
62001-32-5N-(4-Chlorophenyl)-1H-benzotriazole-1-methanamineRefChem:361857N-((1H-Benzo[d][1,2,3]triazol-1-yl)methyl)-4-chloroanilineN-[(1H-1,2,3-benzotriazol-1-yl)methyl]-4-chloroanilineN-(1H-benzotriazol-1-ylmethyl)-4-chloroanilineRSK2-IN-4Benzotriazol-1-ylmethyl-(4-chloro-phenyl)-amineGI-568769(1H-1,2,3-Benzotriazol-1-ylmethyl)(4-chlorophenyl)amineN-(1H-1,2,3-BENZOTRIAZOL-1-YLMETHYL)-4-CHLOROANILINEN-(benzotriazol-1-ylmethyl)-4-chloroaniline
Show more names
1H-Benzotriazole-1-methanamine, N-(4-chlorophenyl)-
TimTec1_006708CBDivE_002420orb2944586SCHEMBL2490946DTXSID601232064HMS1553A20HTS12684BBL003865
Database identifiers
- CAS
62001-32-5- PubChem CID
- 728552
- DTXSID
DTXSID601232064- EC Number
- 125-941-5
- Nikkaji
- J1.693.864E
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 42.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 268
Physicochemical properties
- Melting point
- 164 °C · 164 °C(Solv: ethanol (64-17-5))
- Boiling point
- 497.6 · 497.6±25.0 °C(Predicted)
- Density
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- pka
- 1.98 · 1.98±0.50(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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 (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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesRSK2-IN-4 (Compound 10) is a RSK2 inhibitor, with an inhibition rate of 13.73% on RSK2 activity at 10 μM. RSK2-IN-4 binds to the ATP-binding site of RSK2 in the NTKD (N-terminal kinase domain), with the electron-donating group at the 4-position of the phenyl ring being the key determinant for its inhibitory activity [1].
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Related reactions
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Compound notes
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