CAS RN: 1367905-79-0
5-broMo-2-Methylisoquinolin-1(2H)-one
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-045821
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
1367905-79-0 / 5-bromo-2-methylisoquinolin-1-one
Basic Information
CAS
1367905-79-0
Multi CAS
No
Molecular Formula
C10H8BrNO
Molecular Weight
238.080000
Exact Mass
236.978930
SMILES
CN1C=CC2=C(C1=O)C=CC=C2Br
InChI
InChI=1S/C10H8BrNO/c1-12-6-5-7-8(10(12)13)3-2-4-9(7)11/h2-6H,1H3
InChIKey
ATCBXWHELADABE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.1
H-bond acceptors
2
Molar refractivity
56.89
TPSA
22
LogP / Solubility
WLOGP
2.3
MLOGP
2.03
XLogP3
2.2
Consensus LogP
2.18
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.12
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54
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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