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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1934400-08-4 / (5-bromo-1H-indazol-4-yl)methanol
Basic Information
CAS
1934400-08-4
Multi CAS
No
Molecular Formula
C8H7BrN2O
Molecular Weight
227.060000
Exact Mass
225.974180
SMILES
C1=CC(=C(C2=C1NN=C2)CO)Br
InChI
InChI=1S/C8H7BrN2O/c9-7-1-2-8-5(3-10-11-8)6(7)4-12/h1-3,12H,4H2,(H,10,11)
InChIKey
IQJMSOPPCKPRIE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
49.72
TPSA
48.91
LogP / Solubility
WLOGP
1.82
MLOGP
1.6
XLogP3
1.4
Consensus LogP
1.61
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.81
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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