4-Bromo-1-methyl-1,4-dihydro-3H-2-benzopyran-3-one
TL;DR: 4-Bromo-1-methyl-1,4-dihydro-3H-2-benzopyran-3-one (CAS 95991-74-5) is a chemical compound with molecular formula C10H9BrO2 and molecular weight 239.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-bromo-1-methyl-1,4-dihydroisochromen-3-one
Also Known As: trans-4-Bromo-1-methyl-3-isochromanone, 4-bromo-1-methyl-1,4-dihydroisochromen-3-one, 4-Bromo-1-methyl-1,4-dihydro-3H-2-benzopyran-3-one, trans-1,4-Dihydro-4-bromo-1-methyl-3H-2-benzopyran-3-one, 3H-2-BENZOPYRAN-3-ONE, 1,4-DIHYDRO-4-BROMO-1-METHYL-, trans-
| Molecular Formula | C10H9BrO2 |
|---|---|
| Molecular Weight | 239.98 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 239.97859 |
| Heavy Atoms | 13 |
| Complexity | 217.0 |
Chemical Identifiers
| CAS Number | 95991-74-5 |
|---|---|
| SMILES | CC1C2=CC=CC=C2C(C(=O)O1)Br |
| InChIKey | XFOSYZQHNVJUDK-UHFFFAOYSA-N |
Product Overview
4-Bromo-1-methyl-1,4-dihydro-3H-2-benzopyran-3-one (CAS 95991-74-5), with molecular formula C10H9BrO2 and molecular weight 239.98 g/mol. IUPAC: 4-bromo-1-methyl-1,4-dihydroisochromen-3-one.
Chemical Property Profile of 4-Bromo-1-methyl-1,4-dihydro-3H-2-benzopyran-3-one
Property Insights of 4-Bromo-1-methyl-1,4-dihydro-3H-2-benzopyran-3-one
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Bromo-1-methyl-1,4-dihydro-3H-2-benzopyran-3-one. With a topological polar surface area (TPSA) of 26.3 Ų, 4-Bromo-1-methyl-1,4-dihydro-3H-2-benzopyran-3-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Bromo-1-methyl-1,4-dihydro-3H-2-benzopyran-3-one has 0 hydrogen bond donor(s) and 2 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 4-Bromo-1-methyl-1,4-dihydro-3H-2-benzopyran-3-one?
The CAS number of 4-Bromo-1-methyl-1,4-dihydro-3H-2-benzopyran-3-one is 95991-74-5.
What is the molecular formula of 4-Bromo-1-methyl-1,4-dihydro-3H-2-benzopyran-3-one?
The molecular formula of 4-Bromo-1-methyl-1,4-dihydro-3H-2-benzopyran-3-one is C10H9BrO2.
What is the molecular weight of 4-Bromo-1-methyl-1,4-dihydro-3H-2-benzopyran-3-one?
The molecular weight of 4-Bromo-1-methyl-1,4-dihydro-3H-2-benzopyran-3-one is 239.98 g/mol.
Where can I buy 4-Bromo-1-methyl-1,4-dihydro-3H-2-benzopyran-3-one?
You can request a quote for 4-Bromo-1-methyl-1,4-dihydro-3H-2-benzopyran-3-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Bromo-1-methyl-1,4-dihydro-3H-2-benzopyran-3-one?
Yes, KEHONG BIO provides custom synthesis services for 4-Bromo-1-methyl-1,4-dihydro-3H-2-benzopyran-3-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.