Research chemical
CAS Number: 104713-78-2
Product details
For laboratory research and professional procurement workflows.
PubChem CID
51071997
Exact Mass
491.205636
InChIKey
VXMOONUMYLCFJD-UFUCKMQHSA-N
IUPAC Name
5-O-[(3R)-1-benzylpyrrolidin-3-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES String
COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1
No physical property values available.
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.
(R)-3-((R)-1-Benzylpyrrolidin-3-yl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is identified by CAS 104713-78-2, with molecular formula C27H29N3O6, molecular weight 491.5, InChIKey VXMOONUMYLCFJD-UFUCKMQHSA-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.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
36
H-bond acceptors
9
H-bond donors
1
Rotatable bonds
7
Ring count
4
Aromatic rings
2
Topological polar surface area
111.01 Ų
Computed LogP
3.82
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
Yes
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
(R)-3-((R)-1-Benzylpyrrolidin-3-yl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CAS 104713-78-2) is maintained as a cataloged research chemical with formula C27H29N3O6, molecular weight 491. 50 g/mol, PubChem CID 51071997.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for identity verification, supplier-aware sourcing review, and RFQ preparation; structure-derived tags include nitrogen-containing heterocycle, drug-like rule profile.
Documentation needs
SDS signal word: Warning; hazard codes: H302, H315, H319, H335; for research use only.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Preliminary Safety Reference
For supplier-issued SDS or COA, submit a documentation request.
Safety Reference / SDS Request