Research chemical
CAS Number: 1062246-01-8
![2-Chloro-9-cyclopentyl-7,7-difluoro-8,9-dihydro-5H-pyrimido[4,5-B][1,4]diazepin-6(7H)-one molecular structure, CAS 1062246-01-8](/structure-images/1062246-01-8.png?v=struct-v3)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
57955611
Exact Mass
302.074595
InChIKey
QUCPBKFOMWSJFG-UHFFFAOYSA-N
IUPAC Name
2-chloro-9-cyclopentyl-7,7-difluoro-5,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
SMILES String
O=C1Nc2cnc(Cl)nc2N(C2CCCC2)CC1(F)F
Appearance
White to Yellow Solid
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
20
H-bond acceptors
5
H-bond donors
1
Rotatable bonds
1
Ring count
3
Aromatic rings
1
Topological polar surface area
58.12 Ų
Computed LogP
2.47
Structural features
2-Chloro-9-cyclopentyl-7,7-difluoro-8,9-dihydro-5H-pyrimido[4,5-B][1,4]diazepin-6(7H)-one (CAS 1062246-01-8) is maintained as a cataloged research chemical with formula C12H13ClF2N4O, molecular weight 302. 71 g/mol, PubChem CID 57955611.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for identity verification, package-aware sourcing review, and RFQ preparation; structure-derived tags include nitrogen-containing heterocycle, lead-like structure profile, drug-like rule profile.
Documentation needs
SDS signal word: Warning; hazard codes: H302, H315, H319, H335; 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.
2-Chloro-9-cyclopentyl-7,7-difluoro-8,9-dihydro-5H-pyrimido[4,5-B][1,4]diazepin-6(7H)-one 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
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.
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 RequestSupplier 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.