Research chemical
CAS Number: 1613269-49-0
![1613269-49-0 Benzoic acid, 3-[(2S)-2-chloro-2-[(3aS,4S,6S,7aR)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-yl]ethyl]-2-methoxy-, 1,1-dimethylethyl ester molecular structure, CAS 1613269-49-0](/structure-images/1613269-49-0.png?v=struct-v3)
Product details
PubChem CID
132586880
Exact Mass
448.218782
InChIKey
WLZLGMWDBYGQHC-TVDWODSISA-N
IUPAC Name
tert-butyl 3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate
SMILES String
COc1c(C[C@@H](Cl)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C
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.
1613269-49-0 Benzoic acid, 3-[(2S)-2-chloro-2-[(3aS,4S,6S,7aR)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-yl]ethyl]-2-methoxy-, 1,1-dimethylethyl ester is identified by CAS 1613269-49-0, with molecular formula C24H34BClO5, molecular weight 448.8, InChIKey WLZLGMWDBYGQHC-TVDWODSISA-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.
For laboratory research and professional procurement workflows.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
31
H-bond acceptors
5
H-bond donors
0
Rotatable bonds
5
Ring count
5
Aromatic rings
1
Topological polar surface area
53.99 Ų
Computed LogP
5.07
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
Yes
Structure family
boronic acid or boronate
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
No
Boronic acid motif
Yes
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
80 g/mol, PubChem CID 132586880.
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 boronic-acid-related structure, 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.