Research chemical
Butyric acid, 4-(bis(2-chloroethyl)amino)-, 2,4,6-trinitrobenzenesulfonate
CAS Number: 100700-27-4
Product details
Identity & specification
- Molecular formula
- C14H18Cl2N4O11S
- Molecular weight
- 521.3 g/mol
- Product type
- Research-use catalog compound
- Documentation
- COA / SDS available by request
For laboratory research and professional procurement workflows.
Technical identifiers
Show PubChem, InChIKey, IUPAC, and SMILES
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
Physical Properties
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Computed Structure Descriptors
Show calculated structure fields
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.
Catalog Facts
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.
Applications & Classification
Safety & Handling
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Catalog navigation
Related Catalog Entries
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
Procurement questions
What are the key identifiers for Butyric acid, 4-(bis(2-chloroethyl)amino)-, 2,4,6-trinitrobenzenesulfonate (CAS 100700-27-4)?
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.
Can I request a COA for CAS 100700-27-4?
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Can I request supplier SDS for Butyric acid, 4-(bis(2-chloroethyl)amino)-, 2,4,6-trinitrobenzenesulfonate?
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Is CAS 100700-27-4 available for quotation?
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Can MolGraph support bulk sourcing or custom synthesis review?
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.