Research chemical
Isoquinolin-1-yl(phenyl)methyl 4-(tert-butyl)benzoate
CAS Number: 391876-25-8
Product details
Identity & specification
- Molecular formula
- C27H25NO2
- Molecular weight
- 395.5 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
4278334
Exact Mass
395.188529
InChIKey
AKDQUJROZYPMEU-UHFFFAOYSA-N
IUPAC Name
[isoquinolin-1-yl(phenyl)methyl] 4-tert-butylbenzoate
SMILES String
CC(C)(C)c1ccc(C(=O)OC(c2ccccc2)c2nccc3ccccc23)cc1
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
30
H-bond acceptors
3
H-bond donors
0
Rotatable bonds
4
Ring count
4
Aromatic rings
4
Topological polar surface area
39.19 Ų
Computed LogP
6.48
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
Isoquinolin-1-yl(phenyl)methyl 4-(tert-butyl)benzoate (CAS 391876-25-8) is maintained as a commercial cas reference with formula C27H25NO2, molecular weight 395. 50 g/mol, PubChem CID 4278334.
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 nitrogen-containing heterocycle.
Documentation needs
Review supplier documentation before handling; for research use only.
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 Isoquinolin-1-yl(phenyl)methyl 4-(tert-butyl)benzoate (CAS 391876-25-8)?
Isoquinolin-1-yl(phenyl)methyl 4-(tert-butyl)benzoate is identified by CAS 391876-25-8, with molecular formula C27H25NO2, molecular weight 395.5, InChIKey AKDQUJROZYPMEU-UHFFFAOYSA-N.
Can I request a COA for CAS 391876-25-8?
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Can I request supplier SDS for Isoquinolin-1-yl(phenyl)methyl 4-(tert-butyl)benzoate?
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Is CAS 391876-25-8 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.