Research chemical
Hept-6-ynyl-methylcarbamic acid tert-butyl ester
CAS Number: 2568280-91-9
Product details
Identity & specification
- Molecular formula
- C13H23NO2
- Molecular weight
- 225.33 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
155391541
Exact Mass
225.172879
InChIKey
NHFPOAVBDUDMOB-UHFFFAOYSA-N
IUPAC Name
tert-butyl N-hept-6-ynyl-N-methylcarbamate
SMILES String
C#CCCCCCN(C)C(=O)OC(C)(C)C
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
16
H-bond acceptors
3
H-bond donors
0
Rotatable bonds
5
Ring count
0
Aromatic rings
0
Topological polar surface area
29.54 Ų
Computed LogP
3.05
Fragment-like structure rule
Yes
Lead-like structure rule
Yes
Drug-like structure rule
Yes
Structure family
organic nitrogen ligand candidate
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
No
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
Hept-6-ynyl-methylcarbamic acid tert-butyl ester (CAS 2568280-91-9) is maintained as a commercial cas reference with formula C13H23NO2, molecular weight 225. 33 g/mol, PubChem CID 155391541.
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 fragment-like structure profile, lead-like structure profile, drug-like rule profile.
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 Hept-6-ynyl-methylcarbamic acid tert-butyl ester (CAS 2568280-91-9)?
Hept-6-ynyl-methylcarbamic acid tert-butyl ester is identified by CAS 2568280-91-9, with molecular formula C13H23NO2, molecular weight 225.33, InChIKey NHFPOAVBDUDMOB-UHFFFAOYSA-N.
Can I request a COA for CAS 2568280-91-9?
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Can I request supplier SDS for Hept-6-ynyl-methylcarbamic acid tert-butyl ester?
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Is CAS 2568280-91-9 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.