CAS RN: 1001907-23-8
tert-butyl 5-iodo-1H-indazole-1-carboxylate
- Product code: SSC-000599
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 |
1001907-23-8 / tert-butyl 5-iodoindazole-1-carboxylate
tert-Butyl 5-iodo-1H-indazole-1-carboxylate | TERT-BUTYL 5-IODOINDAZOLE-1-CARBOXYLATE | MFCD12408346
Basic Information
CAS
1001907-23-8
Multi CAS
No
Molecular Formula
C12H13IN2O2
Molecular Weight
344.150000
Exact Mass
344.002180
SMILES
CC(C)(C)OC(=O)N1C2=C(C=C(C=C2)I)C=N1
InChI
InChI=1S/C12H13IN2O2/c1-12(2,3)17-11(16)15-10-5-4-9(13)6-8(10)7-14-15/h4-7H,1-3H3
InChIKey
PRGYWDOFNCWPOB-UHFFFAOYSA-N
Synonyms
tert-Butyl 5-iodo-1H-indazole-1-carboxylate
TERT-BUTYL 5-IODOINDAZOLE-1-CARBOXYLATE
MFCD12408346
1H-Indazole-1-carboxylic acid, 5-iodo-, 1,1-dimethylethyl ester
1-Boc-5-iodoindazole
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
74.08
TPSA
44.12
LogP / Solubility
WLOGP
3.42
MLOGP
3.03
XLogP3
3.5
Consensus LogP
3.32
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
