CAS RN: 183012-99-9
1H-Imidazole-5-carboxaldehyde,1-(1-methylethyl)-(9CI)
- Product code: SSC-084686
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
183012-99-9 / 3-propan-2-ylimidazole-4-carbaldehyde
Basic Information
CAS
183012-99-9
Multi CAS
No
Molecular Formula
C7H10N2O
Molecular Weight
138.170000
Exact Mass
138.079313
SMILES
CC(C)N1C=NC=C1C=O
InChI
InChI=1S/C7H10N2O/c1-6(2)9-5-8-3-7(9)4-10/h3-6H,1-2H3
InChIKey
VGIWEUWQSDSUIF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
38
TPSA
34.89
LogP / Solubility
WLOGP
1.28
MLOGP
1.12
XLogP3
0.5
Consensus LogP
0.97
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-1.61
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
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)
-2.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 183065-60-3 6-Oxabicyclo[3.1.0]hexane-3-carboxylicacid,ethylester,(1alpha,3alpha,5alpha)-(9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/183065-60-3.gif)
