Research chemical
CAS Number: 171596-42-2
Product details
For laboratory research and professional procurement workflows.
PubChem CID
11013541
Exact Mass
350.126657
InChIKey
LIPVUDSNGRJSQE-QAPCUYQASA-N
IUPAC Name
methyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
SMILES String
COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc3c(c2)OCO3)N1
No physical property values available.
XLogP
3
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
26
H-bond acceptors
6
H-bond donors
2
Rotatable bonds
2
Ring count
5
Aromatic rings
3
Topological polar surface area
72.58 Ų
Computed LogP
2.67
Structural features
Methyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indole-3-carboxylate (CAS 171596-42-2) is listed in the Pharmaceutical Intermediates portfolio, with molecular formula C20H18N2O4 and molecular weight 350. 40 g/mol.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Intended for research-stage medicinal chemistry and intermediate synthesis workflows; structure-derived tags include nitrogen-containing heterocycle.
Documentation needs
SDS signal word: Warning; hazard codes: H302, H315, H319; For research use only.
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
Procurement notes
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Use the quote panel for visible public options. Additional quantities or specifications can be reviewed by RFQ.
Purity, lot identity, and batch-specific documentation are confirmed before procurement decisions.
Supplier-issued COA and SDS can be requested before handling, storage, shipment, or procurement decisions.
Final quote depends on quantity, lead time, destination, and supplier confirmation.
Methyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indole-3-carboxylate is listed as in-stock / available for research-use sourcing review. Final availability, lot specification, and lead time are confirmed by RFQ.
The page shows a public reference price in the quote panel. Submit an RFQ to confirm current price, quantity breaks, lead time, and destination-specific shipping requirements.
Yes. Supplier-issued COA and SDS can be requested during the RFQ workflow. Lot-specific documents depend on supplier and batch confirmation.
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.
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 RequestSignal word: Warning
Supplier SDS reference cue; confirm supplier documentation before use.
Hazard statements: H302, H315, H319
Supplier SDS hazard code reference; confirm full text in supplier documentation.
Precautionary statements: P501, P270, P264, P280, P302+P352, P337+P313, P305+P351+P338, P362+P364, P332+P313, P301+P312+P330
Supplier SDS precautionary code reference; confirm full text in supplier documentation.
Shipment review: Required
Certificate of Analysis (COA): By request
Supplier Safety Data Sheet (SDS): By request
Purity and pack size confirmation: By request
Availability and lead time review: Confirmed by RFQ
Shipment documentation review: By request
For supplier-issued documentation by request, use the RFQ actions on this page.Review preliminary safety reference
Additional text reference cues are not available for this catalog entry.
Non-public references are shown as text only and do not imply equivalence, availability, or shared use.