Research chemical
CAS Number: 2055597-39-0
Product details
For laboratory research and professional procurement workflows.
PubChem CID
124122603
Exact Mass
631.177994
InChIKey
JXWBNMQMMAONIH-GMUIIQOCSA-N
IUPAC Name
N-[(1S)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;benzenesulfonic acid
SMILES String
Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN)c2cc(F)cc(Cl)c2)c1.O=S(=O)(O)c1ccccc1
No physical property values available.
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
ERK-IN-3 benzenesulfonate is identified by CAS 2055597-39-0, with molecular formula C28H31ClFN7O5S, molecular weight 632.1, InChIKey JXWBNMQMMAONIH-GMUIIQOCSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
43
H-bond acceptors
12
H-bond donors
5
Rotatable bonds
8
Ring count
5
Aromatic rings
4
Topological polar surface area
174.35 Ų
Computed LogP
3.72
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
No
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
ERK-IN-3 benzenesulfonate (CAS 2055597-39-0) is maintained as a commercial cas reference with formula C28H31ClFN7O5S, molecular weight 632. 10 g/mol, PubChem CID 124122603.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include nitrogen-containing heterocycle.
Documentation needs
Review supplier documentation before handling; for research use only.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.