4-(1H-imidazol-1-yl)aniline
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Basic information
- CAS
2221-00-3- Standard SMILES
Nc1ccc(-n2ccnc2)cc1- InChIKey
LVOASPZGXNAHJI-UHFFFAOYSA-N- Molecular formula
- C9H9N3
- Average molar mass
- 159.19 g/mol
- Monoisotopic mass
- 159.07964729
Names & identifiers
- Preferred name
- 4-(1H-imidazol-1-yl)aniline
- IUPAC
- 4-imidazol-1-ylaniline
- English name
- 4-(1H-Imidazol-1-yl)aniline
- Molecular formula
- C9H9N3
- Molecular weight
- 159.19
Names & synonyms
4-(1H-imidazol-1-yl)aniline2221-00-3benzenamine, 4-(1H-imidazol-1-yl)-DTXSID00313142RefChem:510494DTXCID00264266606-953-4InChI=1/C9H9N3/c10-8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H,10H4-Imidazol-1-yl-phenylamine4-imidazol-1-ylaniline4-(Imidazol-1-yl)phenylamine1-(4-Aminophenyl)-1H-imidazole
Show more names
LANA-IN-1AKOS B021935AKOS BB-8983AKOS BBS-00000369ART-CHEM-BB B0219354-imidazolyl-aniline1-(4-AMINOPHENYL)IMIDAZOLE
MFCD010748654-(1-imidazolyl)aniline4-(1H-imidazol-1-yl)benzenamine4-(imidazol-1-yl)-anilineMaybridge3_005125NSC266462EN300-28522HMS1445I21
Database identifiers
- CAS
2221-00-3- PubChem CID
- 320165
- DTXSID
DTXSID00313142- ChEMBL
CHEMBL1457337- EC Number
- 606-953-4
- Nikkaji
- J676.176C
Properties
Computed structural propertiesFilling in
- XLogP
- 1
- Topological polar surface area
- 43.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 141
Physicochemical properties
- Melting point
- 143 · 143-147 °C(lit.)
- Boiling point
- 355.4 · 355.4±25.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- powder
- pka
- 6.05 · 6.05±0.10(Predicted)
- InChI
- 1S/C9H9N3/c10-8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H,10H2
- InChIKey
- LVOASPZGXNAHJI-UHFFFAOYSA-N
- SMILES
- Nc1ccc(cc1)-n2ccnc2
- CAS DataBase Reference
- 2221 · 2221-00-3(CAS DataBase Reference)
- UNSPSC Code
- 12352005 · 12352005
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
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
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)
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 CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29332900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesLANA-IN-1 (compound 8) is an N-acetyl-derived LANA inhibitor with antiviral activity against herpesvirus. In fluorescence assays using the LANA probe LBS2, 1 mM LANA-IN-1 shows an inhibition rate of 32%. LANA-IN-1 may inhibit the interaction between LANA and the viral genome[1].
Upstream & downstream products
Upstream raw materials
Related reactions
45 records
Compound notes
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