Research chemical
CAS Number: 100700-27-4
Product details
For laboratory research and professional procurement workflows.
PubChem CID
57973
Exact Mass
520.006984
InChIKey
RTUWHVZDCCZSAZ-UHFFFAOYSA-N
IUPAC Name
3-carboxypropyl-bis(2-chloroethyl)azanium;2,4,6-trinitrobenzenesulfonate
SMILES String
C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)[O-])[N+](=O)[O-])[N+](=O)[O-].C(CC(=O)O)C[NH+](CCCl)CCCl
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.
Butyric acid, 4-(bis(2-chloroethyl)amino)-, 2,4,6-trinitrobenzenesulfonate is identified by CAS 100700-27-4, with molecular formula C14H18Cl2N4O11S, molecular weight 521.3, InChIKey RTUWHVZDCCZSAZ-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.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
Heavy atom count
32
H-bond acceptors
15
H-bond donors
2
Rotatable bonds
12
Ring count
1
Aromatic rings
1
Topological polar surface area
228.36 Ų
Computed LogP
0.53
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
Butyric acid, 4-(bis(2-chloroethyl)amino)-, 2,4,6-trinitrobenzenesulfonate (CAS 100700-27-4) is an English MolGraph catalog reference, molecular formula C14H18Cl2N4O11S and molecular weight 521. 30 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.