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 | Beijing | Inquiry |
84255-23-2 / 2-heptadecyl-1H-imidazole-5-carboxylic acid
Basic Information
CAS
84255-23-2
Multi CAS
No
Molecular Formula
C21H38N2O2
Molecular Weight
350.500000
Exact Mass
350.293328
InChI
InChI=1S/C21H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-22-18-19(23-20)21(24)25/h18H,2-17H2,1H3,(H,22,23)(H,24,25)
InChIKey
NPSQOIASPSALLK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
5
Fraction Csp3
0.81
Rotatable bonds
17
H-bond acceptors
2
H-bond donors
2
Molar refractivity
104.18
TPSA
65.98
LogP / Solubility
WLOGP
6.52
MLOGP
5.76
XLogP3
8.7
Consensus LogP
6.99
Log S (ESOL)
-5.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.39
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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