CAS RN: 1429654-95-4
4-Bromoisochroman-1-one
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250905 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINB889030
1429654-95-4 / 4-bromo-3,4-dihydroisochromen-1-one
Basic Information
CAS
1429654-95-4
Multi CAS
No
Molecular Formula
C9H7BrO2
Molecular Weight
227.050000
Exact Mass
225.962940
SMILES
C1C(C2=CC=CC=C2C(=O)O1)Br
InChI
InChI=1S/C9H7BrO2/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-4,8H,5H2
InChIKey
MPRUMZJTNKYLMP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
2
Molar refractivity
48.39
TPSA
26.3
LogP / Solubility
WLOGP
2.29
MLOGP
2.02
XLogP3
2.1
Consensus LogP
2.14
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.04
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
Customers Also Viewed
-
-
-
-
-
4-chloro-2,6-dimethylfuro[2,3-d]pyrimidine, 97%(HPLC)
- CAS RN: 25716-58-9
- Product Code: LINC926716
-
4-Chloro-2-phenyl-6-trifluoroMethyl-pyriMidine
- CAS RN: 184109-83-9
- Product Code: SSC-085167
![CAS 310436-61-4 4-Bromopyrrolo[2,1-f][1,2,4]triazine molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/54908600.png)
![CAS 25716-58-9 4-chloro-2,6-dimethylfuro[2,3-d]pyrimidine, 97%(HPLC) molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/25716-58-9.png)
