Research chemical
CAS Number: 100347-85-1
Product details
For laboratory research and professional procurement workflows.
PubChem CID
57827
Exact Mass
394.178998
InChIKey
NQSKEHPRHKAEGD-UHFFFAOYSA-N
IUPAC Name
3-(4-azaniumyl-2-butoxybenzoyl)oxypropyl-diethylazanium dichloride
SMILES String
CCCCOC1=C(C=CC(=C1)[NH3+])C(=O)OCCC[NH+](CC)CC.[Cl-].[Cl-]
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Catalog navigation
Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.
3-(Diethylamino)propyl 4-amino-2-butoxybenzoate--hydrogen chloride (1/2) is identified by CAS 100347-85-1, with molecular formula C18H32Cl2N2O3, molecular weight 395.4, InChIKey NQSKEHPRHKAEGD-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
Heavy atom count
25
H-bond acceptors
5
H-bond donors
4
Rotatable bonds
11
Ring count
1
Aromatic rings
1
Topological polar surface area
67.61 Ų
Computed LogP
-4.78
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
3-(Diethylamino)propyl 4-amino-2-butoxybenzoate--hydrogen chloride (1/2) (CAS 100347-85-1) is an English MolGraph catalog reference, molecular formula C18H32Cl2N2O3 and molecular weight 395. 40 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.