CAS RN: 1812221-73-0
1H-2-Benzopyran-1-one, 5-bromo-3,4-dihydro-
- Product code: SSC-082415
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: ≥95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1812221-73-0 / 5-bromo-3,4-dihydroisochromen-1-one
Basic Information
CAS
1812221-73-0
Multi CAS
No
Molecular Formula
C9H7BrO2
Molecular Weight
227.050000
Exact Mass
225.962940
SMILES
C1COC(=O)C2=C1C(=CC=C2)Br
InChI
InChI=1S/C9H7BrO2/c10-8-3-1-2-7-6(8)4-5-12-9(7)11/h1-3H,4-5H2
InChIKey
FUMLPTOXTGCROI-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
48.13
TPSA
26.3
LogP / Solubility
WLOGP
2.16
MLOGP
1.91
XLogP3
2.5
Consensus LogP
2.19
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately 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)
-2.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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