CAS RN: 581083-30-9
1H-Indazole-3-carboxylic acid, 4,5,6,7-tetrahydro-6,6-diMethyl-
- Product code: SSC-166338
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 | Hong Kong | Inquiry |
581083-30-9 / 6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxylic acid
Basic Information
CAS
581083-30-9
Multi CAS
No
Molecular Formula
C10H14N2O2
Molecular Weight
194.230000
Exact Mass
194.105528
InChI
InChI=1S/C10H14N2O2/c1-10(2)4-3-6-7(5-10)11-12-8(6)9(13)14/h3-5H2,1-2H3,(H,11,12)(H,13,14)
InChIKey
OMXGCIRFKLMDNE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
51.35
TPSA
65.98
LogP / Solubility
WLOGP
1.62
MLOGP
1.43
XLogP3
2.1
Consensus LogP
1.72
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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