Research chemical
CAS Number: 100811-79-8
Product details
For laboratory research and professional procurement workflows.
PubChem CID
58016
Exact Mass
360.163827
InChIKey
LQGSNQGBQKDTKP-UHFFFAOYSA-N
IUPAC Name
2-(3-amino-4-butoxybenzoyl)sulfanylethyl-diethylazanium chloride
SMILES String
CCCCOC1=C(C=C(C=C1)C(=O)SCC[NH+](CC)CC)N.[Cl-]
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
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, 3-amino-4-butoxythio-, S-(2-(diethylamino)ethyl) ester, monohydrochloride is identified by CAS 100811-79-8, with molecular formula C17H29ClN2O2S, molecular weight 360.9, InChIKey LQGSNQGBQKDTKP-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.
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Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
Heavy atom count
23
H-bond acceptors
4
H-bond donors
3
Rotatable bonds
10
Ring count
1
Aromatic rings
1
Topological polar surface area
56.76 Ų
Computed LogP
-0.75
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, 3-amino-4-butoxythio-, S-(2-(diethylamino)ethyl) ester, monohydrochloride (CAS 100811-79-8) is an English MolGraph catalog reference, molecular formula C17H29ClN2O2S and molecular weight 360. 90 g/mol.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page to review identity data, application tags, sourcing readiness, and RFQ context for heterocyclic building-block research, research chemical sourcing.
Documentation needs
Request supplier-issued SDS/COA before handling, storage, shipment, or procurement decisions. Public page content is for research catalog reference and does not replace supplier-issued safety documentation.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.