CAS RN: 856256-49-0
1,4,5,6-Tetrahydro-6-methyl-3-cyclopentapyrazolecarboxylic acid
- Product code: SSC-194110
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 | Hong Kong | Inquiry |
856256-49-0 / 6-methyl-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxylic acid
Basic Information
CAS
856256-49-0
Multi CAS
No
Molecular Formula
C8H10N2O2
Molecular Weight
166.180000
Exact Mass
166.074228
InChI
InChI=1S/C8H10N2O2/c1-4-2-3-5-6(4)9-10-7(5)8(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)
InChIKey
NFQIURPKSWTDGP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
42.28
TPSA
65.98
LogP / Solubility
WLOGP
1.16
MLOGP
1.01
XLogP3
1.1
Consensus LogP
1.09
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
Class (SILICOS-IT)
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)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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