CAS RN: 174180-95-1
tert-butyl 3-(bromomethyl)-6-fluoro-1H-indazole-1-carboxylate
- Product code: SSC-076447
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 | Shenzhen | Inquiry |
174180-95-1 / tert-butyl 3-(bromomethyl)-6-fluoroindazole-1-carboxylate
Basic Information
CAS
174180-95-1
Multi CAS
No
Molecular Formula
C13H14BrFN2O2
Molecular Weight
329.160000
Exact Mass
328.022270
SMILES
CC(C)(C)OC(=O)N1C2=C(C=CC(=C2)F)C(=N1)CBr
InChI
InChI=1S/C13H14BrFN2O2/c1-13(2,3)19-12(18)17-11-6-8(15)4-5-9(11)10(7-14)16-17/h4-6H,7H2,1-3H3
InChIKey
ONVPTCZPLVIMLP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
73.95
TPSA
44.12
LogP / Solubility
WLOGP
3.85
MLOGP
3.41
XLogP3
3.5
Consensus LogP
3.59
Log S (ESOL)
-4.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.99
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
1.5
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