Basic information
- CAS
4452-06-6- Standard SMILES
C=CC(=O)c1ccc2ccccc2c1- InChIKey
FOTCGZPFSUWZBN-UHFFFAOYSA-N- Molecular formula
- C13H10O
- Average molar mass
- 182.22 g/mol
- Monoisotopic mass
- 182.07316494
Overview
1-(2-naphthalenyl)-2-propen-1-one is a member of naphthalenes.
Names & identifiers
- Preferred name
- Thr1 inhibitor, 1
- IUPAC
- 1-naphthalen-2-ylprop-2-en-1-one
- English name
- ZM 449829
- Molecular formula
- C13H10O
- Molecular weight
- 182.22
Names & synonyms
Thr1 inhibitor, 1RefChem:1100093ZM 4498294452-06-61-(naphthalen-2-yl)prop-2-en-1-one1-(2-Naphthalenyl)-2-propen-1-one1-naphthalen-2-ylprop-2-en-1-one1-(2-naphthyl)prop-2-en-1-oneMFCD049745351-(2-Naphthyl)-2-propen-1-onejak3 inhibitor v2-acryloylnaphthalene
Show more names
naphthyl vinyl ketoneZM 449829, JAK3 inhibitor1-Naphthalen-2-yl-propenone
2-Propen-1-one, 1-(2-naphthalenyl)-ZM4498292'-AcrylonaphthoneJAK3-inhibitor-V2-naphthylvinyl ketone2-naphthyl vinyl ketoneBedaquiline Impurity 55BiomolKI_000064
Database identifiers
- CAS
4452-06-6- PubChem CID
- 3799
- ChEMBL
CHEMBL154580- ChEBI
CHEBI:93674- Nikkaji
- J1.265.035C
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 231
Physicochemical properties
- Melting point
- 38 · 38-40 °C
- Boiling point
- 319.3 · 319.3±15.0 °C(Predicted)
- Density
- 1.093 · 1.093±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Keep in dark place,Sealed in dry,Store in freezer, under -20°C
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- White waxy solid
- color
- white
- InChI
- InChI=1S/C13H10O/c1-2-13(14)12-8-7-10-5-3-4-6-11(10)9-12/h2-9H,1H2
- InChIKey
- FOTCGZPFSUWZBN-UHFFFAOYSA-N
- SMILES
- C(C1=CC=C2C(=C1)C=CC=C2)(=O)C=C
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
- 6 · GHS06,GHS08
- Signal word
- Danger
- Hazard statements
- 301 · H301-H311-H331-H341
- Precautionary statements
- 201 · P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS08
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H301-H311-H331-H341
- Precautionary statements
- P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501
Chemistry & industry
Applications
UsesZM 449829, is a potent, selective inhibitor of JAK3 (Janus tyrosine kinase 3) which binds competitively to the JAK3 ATP site. Also inhibits STAT-5 phosphorylation and T-cell proliferation.
Upstream & downstream products
Upstream raw materials
Suppliers36 total
陕西缔都医药有限责任公司
Related reactions
1 records
Compound notes
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