![CAS 1229000-10-5 tert-Butyl 3-(1H-benzo[d]imidazol-2-yl)piperidine-1-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1229000-10-5.gif)
CAS RN: 1229000-10-5
tert-Butyl 3-(1H-benzo[d]imidazol-2-yl)piperidine-1-carboxylate
- Product code: SSC-026594
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ＞95% | 0 Out of Stock | Shanghai | Inquiry |
1229000-10-5 / tert-butyl 3-(1H-benzimidazol-2-yl)piperidine-1-carboxylate
Basic Information
CAS
1229000-10-5
Multi CAS
No
Molecular Formula
C17H23N3O2
Molecular Weight
301.400000
Exact Mass
301.179027
SMILES
CC(C)(C)OC(=O)N1CCCC(C1)C2=NC3=CC=CC=C3N2
InChI
InChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-10-6-7-12(11-20)15-18-13-8-4-5-9-14(13)19-15/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,18,19)
InChIKey
NQJXCURWALTMNK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
85.88
TPSA
58.22
LogP / Solubility
WLOGP
3.68
MLOGP
3.25
XLogP3
2.9
Consensus LogP
3.28
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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