Research chemical
CAS Number: 127971-53-3
![2-Methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid molecular structure, CAS 127971-53-3](/structure-images/127971-53-3.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
3080365
Exact Mass
311.111735
InChIKey
OYOCXOGNLMMZMC-UHFFFAOYSA-N
IUPAC Name
2-methyl-3,5-dinitro-4-(pentan-3-ylamino)benzoic acid
SMILES String
CCC(CC)Nc1c([N+](=O)[O-])cc(C(=O)O)c(C)c1[N+](=O)[O-]
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
22
H-bond acceptors
9
H-bond donors
2
Rotatable bonds
7
Ring count
1
Aromatic rings
1
Topological polar surface area
135.61 Ų
Computed LogP
3.11
Structural features
2-Methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid (CAS 127971-53-3) is maintained as a commercial cas reference with formula C13H17N3O6, molecular weight 311. 29 g/mol, PubChem CID 3080365.
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 nitrogen-containing heterocycle, drug-like rule profile.
Documentation needs
Review supplier documentation before handling; 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.
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.
Procurement notes
MolGraph uses public price and availability evidence as a starting point, then confirms current stock, quotation, COA/SDS, lot specification, lead time, and shipment documentation before final acceptance.
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-Methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid 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.
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.
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.