Research chemical
CAS Number: 54393-06-5
Product details
For laboratory research and professional procurement workflows.
PubChem CID
41061
Exact Mass
618.189957
InChIKey
ACHHSSUSDXOVAI-UHFFFAOYSA-N
IUPAC Name
2-[4-[[2-(4-chlorophenoxy)acetyl]amino]benzoyl]oxyethyl-diethylazanium;2-(4-chlorophenoxy)-2-methylpropanoate
SMILES String
CC[NH+](CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)COC2=CC=C(C=C2)Cl.CC(C)(C(=O)[O-])OC1=CC=C(C=C1)Cl
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.
Benzoic acid, 4-(((4-chlorophenoxy)acetyl)amino)-, 2-(diethylamino)ethyl ester, mono(2-(4-chlorophenoxy)-2-methylpropanoate) is identified by CAS 54393-06-5, with molecular formula C31H36Cl2N2O7, molecular weight 619.5, InChIKey ACHHSSUSDXOVAI-UHFFFAOYSA-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.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
42
H-bond acceptors
9
H-bond donors
2
Rotatable bonds
13
Ring count
3
Aromatic rings
3
Topological polar surface area
118.43 Ų
Computed LogP
3.69
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
Yes
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
Benzoic acid, 4-(((4-chlorophenoxy)acetyl)amino)-, 2-(diethylamino)ethyl ester, mono(2-(4-chlorophenoxy)-2-methylpropanoate) (CAS 54393-06-5) is maintained as a commercial cas reference with formula C31H36Cl2N2O7, molecular weight 619.
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, drug-like rule profile.
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.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.