![CAS 189695-69-0 1-[1-(tert-Butoxycarbonyl)-4-piperidinyl]-1H-imidazole-4-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/189695-69-0.gif)
CAS RN: 189695-69-0
1-[1-(tert-Butoxycarbonyl)-4-piperidinyl]-1H-imidazole-4-carboxylic acid
- Product code: SSC-088835
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.25g, 1g, 0.1g
- Available purity: >95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
189695-69-0 / 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazole-4-carboxylic acid
Basic Information
CAS
189695-69-0
Multi CAS
No
Molecular Formula
C14H21N3O4
Molecular Weight
295.330000
Exact Mass
295.153206
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)N2C=C(N=C2)C(=O)O
InChI
InChI=1S/C14H21N3O4/c1-14(2,3)21-13(20)16-6-4-10(5-7-16)17-8-11(12(18)19)15-9-17/h8-10H,4-7H2,1-3H3,(H,18,19)
InChIKey
PJCAUWYJESZXCM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
5
Fraction Csp3
0.64
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
75.26
TPSA
84.66
LogP / Solubility
WLOGP
2.15
MLOGP
1.91
XLogP3
1.2
Consensus LogP
1.75
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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