A-29981 free base
TL;DR: A-29981 free base (CAS 22086-97-1) is a chemical compound with molecular formula C12H13N3O and molecular weight 215.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-dimethyl-4,5-dihydropyrazolo[5,4-b][1,4]benzoxazepine
Also Known As: A-29981 free base, 1H-Pyrazolo(3,4-b)(1,4)benzoxazepine, 4,5-dihydro-1,3-dimethyl-, Dihydro-1,3-dimethyl-1H-pyrazolo(3,4-b)(1,4)-benzoxazepine, 4,5-, 1,3-dimethyl-4,5-dihydropyrazolo[3,4-b][1,4]benzoxazepine
| Molecular Formula | C12H13N3O |
|---|---|
| Molecular Weight | 215.11 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 39.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 215.10587 |
| Heavy Atoms | 16 |
| Complexity | 261.0 |
Chemical Identifiers
| CAS Number | 22086-97-1 |
|---|---|
| SMILES | CC1=NN(C2=C1NCC3=CC=CC=C3O2)C |
| InChIKey | DBDCZVJYMNTHLP-UHFFFAOYSA-N |
Product Overview
A-29981 free base (CAS 22086-97-1), with molecular formula C12H13N3O and molecular weight 215.11 g/mol. IUPAC: 1,3-dimethyl-4,5-dihydropyrazolo[5,4-b][1,4]benzoxazepine.
Chemical Property Profile of A-29981 free base
Property Insights of A-29981 free base
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for A-29981 free base. With a topological polar surface area (TPSA) of 39.1 Ų, A-29981 free base exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, A-29981 free base has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of A-29981 free base?
The CAS number of A-29981 free base is 22086-97-1.
What is the molecular formula of A-29981 free base?
The molecular formula of A-29981 free base is C12H13N3O.
What is the molecular weight of A-29981 free base?
The molecular weight of A-29981 free base is 215.11 g/mol.
Where can I buy A-29981 free base?
You can request a quote for A-29981 free base directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for A-29981 free base?
Yes, KEHONG BIO provides custom synthesis services for A-29981 free base and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.