3-(6-tert-butyl-2H-1,3-benzoxazin-3(4H)-yl)benzoic acid
TL;DR: 3-(6-tert-butyl-2H-1,3-benzoxazin-3(4H)-yl)benzoic acid (CAS 844456-80-0) is a chemical compound with molecular formula C19H21NO3 and molecular weight 311.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)benzoic acid
Also Known As: ChemDiv3_006378, IDI1_024288, 3-(6-tert-butyl-2H-1,3-benzoxazin-3(4H)-yl)benzoic acid, 3-(6-(tert-butyl)-2H-benzo[e][1,3]oxazin-3(4H)-yl)benzoic acid, 3-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)benzoic acid
| Molecular Formula | C19H21NO3 |
|---|---|
| Molecular Weight | 311.15 g/mol |
| LogP | 4.0388 |
| Topological Polar Surface Area | 49.77 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 311.15213 |
| Heavy Atoms | 23 |
| Complexity | 746.5202 |
Chemical Identifiers
| CAS Number | 844456-80-0 |
|---|---|
| SMILES | CC(C)(C)C1=CC2=C(C=C1)OCN(C2)C3=CC=CC(=C3)C(=O)O |
Product Overview
3-(6-tert-butyl-2H-1,3-benzoxazin-3(4H)-yl)benzoic acid (CAS 844456-80-0), with molecular formula C19H21NO3 and molecular weight 311.15 g/mol. IUPAC: 3-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)benzoic acid.
Chemical Property Profile of 3-(6-tert-butyl-2H-1,3-benzoxazin-3(4H)-yl)benzoic acid
Property Insights of 3-(6-tert-butyl-2H-1,3-benzoxazin-3(4H)-yl)benzoic acid
The XLogP value of 4.0388 indicates that 3-(6-tert-butyl-2H-1,3-benzoxazin-3(4H)-yl)benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 49.77 Ų, 3-(6-tert-butyl-2H-1,3-benzoxazin-3(4H)-yl)benzoic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(6-tert-butyl-2H-1,3-benzoxazin-3(4H)-yl)benzoic acid 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 3-(6-tert-butyl-2H-1,3-benzoxazin-3(4H)-yl)benzoic acid?
The CAS number of 3-(6-tert-butyl-2H-1,3-benzoxazin-3(4H)-yl)benzoic acid is 844456-80-0.
What is the molecular formula of 3-(6-tert-butyl-2H-1,3-benzoxazin-3(4H)-yl)benzoic acid?
The molecular formula of 3-(6-tert-butyl-2H-1,3-benzoxazin-3(4H)-yl)benzoic acid is C19H21NO3.
What is the molecular weight of 3-(6-tert-butyl-2H-1,3-benzoxazin-3(4H)-yl)benzoic acid?
The molecular weight of 3-(6-tert-butyl-2H-1,3-benzoxazin-3(4H)-yl)benzoic acid is 311.15 g/mol.
Where can I buy 3-(6-tert-butyl-2H-1,3-benzoxazin-3(4H)-yl)benzoic acid?
You can request a quote for 3-(6-tert-butyl-2H-1,3-benzoxazin-3(4H)-yl)benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(6-tert-butyl-2H-1,3-benzoxazin-3(4H)-yl)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-(6-tert-butyl-2H-1,3-benzoxazin-3(4H)-yl)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.