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 | Shenzhen | Inquiry |
1159511-77-9 / 4-bromo-1,5-dimethylindazole
4-Bromo-1,5-dimethyl-1H-indazole | 4-bromo-1,5-dimethylindazole | MFCD12028620
Basic Information
CAS
1159511-77-9
Multi CAS
No
Molecular Formula
C9H9BrN2
Molecular Weight
225.080000
Exact Mass
223.994910
SMILES
CC1=C(C2=C(C=C1)N(N=C2)C)Br
InChI
InChI=1S/C9H9BrN2/c1-6-3-4-8-7(9(6)10)5-11-12(8)2/h3-5H,1-2H3
InChIKey
IHCMWPGWHNBZAO-UHFFFAOYSA-N
Synonyms
4-Bromo-1,5-dimethyl-1H-indazole
4-bromo-1,5-dimethylindazole
MFCD12028620
1H-Indazole, 4-bromo-1,5-dimethyl-
4-bromo-1,5-dimethyl-indazole
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.22
H-bond acceptors
2
Molar refractivity
53.15
TPSA
17.82
LogP / Solubility
WLOGP
2.64
MLOGP
2.33
XLogP3
2.6
Consensus LogP
2.52
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
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)
-2.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
