Research chemical
CAS Number: 1096471-98-5
![methyl 4-chloro-9H-pyrimido[4,5-b]indole-7-carboxylate molecular structure, CAS 1096471-98-5](/structure-images/1096471-98-5.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
59447943
Exact Mass
261.030504
InChIKey
SDXQXSGXBGORAM-UHFFFAOYSA-N
SMILES String
COC(=O)c1ccc2c(c1)[nH]c1ncnc(Cl)c12
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
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.
methyl 4-chloro-9H-pyrimido[4,5-b]indole-7-carboxylate is identified by CAS 1096471-98-5, with molecular formula C12H8ClN3O2, molecular weight 261.66, InChIKey SDXQXSGXBGORAM-UHFFFAOYSA-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.
Heavy atom count
18
H-bond acceptors
5
H-bond donors
1
Rotatable bonds
1
Ring count
3
Aromatic rings
3
Topological polar surface area
67.87 Ų
Computed LogP
2.55
Fragment-like structure rule
Yes
Lead-like structure rule
Yes
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
methyl 4-chloro-9H-pyrimido[4,5-b]indole-7-carboxylate (CAS 1096471-98-5) is maintained as a cataloged research chemical with formula C12H8ClN3O2, molecular weight 261. 66 g/mol, PubChem CID 59447943.
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, fragment-like structure profile, lead-like structure profile, drug-like rule profile.
Documentation needs
SDS signal word: Warning; hazard codes: H302, H315, H319, H335; 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.
Preliminary Safety Reference
For supplier-issued SDS or COA, submit a documentation request.
Safety Reference / SDS Request