![CAS 1251000-69-7 2-Hydroxymethyl-1,4,6,7-Tetrahydro-Imidazo[4,5-C]Pyridine-5-Carboxylic Acid Tert-Butyl Ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1251000-69-7.gif)
CAS RN: 1251000-69-7
2-Hydroxymethyl-1,4,6,7-Tetrahydro-Imidazo[4,5-C]Pyridine-5-Carboxylic Acid Tert-Butyl Ester
- Product code: SSC-029662
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 |
1251000-69-7 / tert-butyl 2-(hydroxymethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
Basic Information
CAS
1251000-69-7
Multi CAS
No
Molecular Formula
C12H19N3O3
Molecular Weight
253.300000
Exact Mass
253.142641
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)NC(=N2)CO
InChI
InChI=1S/C12H19N3O3/c1-12(2,3)18-11(17)15-5-4-8-9(6-15)14-10(7-16)13-8/h16H,4-7H2,1-3H3,(H,13,14)
InChIKey
ZQGIKTNTILAAFH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
64.86
TPSA
78.45
LogP / Solubility
WLOGP
1.2
MLOGP
1.06
Consensus LogP
0.75
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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