CAS RN: 2147-83-3
1-(1,2,3,6-Tetrahydro-4-pyridyl)-2-benzimidazolinone
- Product code: SSC-102927
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: ≥97%
- 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 | ≥97% | 0 Out of Stock | Beijing | Inquiry |
2147-83-3 / 3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-benzimidazol-2-one
Basic Information
CAS
2147-83-3
Multi CAS
No
Molecular Formula
C12H13N3O
Molecular Weight
215.250000
Exact Mass
215.105862
SMILES
C1CNCC=C1N2C3=CC=CC=C3NC2=O
InChI
InChI=1S/C12H13N3O/c16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9/h1-5,13H,6-8H2,(H,14,16)
InChIKey
YFEOSTXFQCDCAR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
64.32
TPSA
49.82
LogP / Solubility
WLOGP
1.16
MLOGP
1.03
XLogP3
1.3
Consensus LogP
1.16
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.15
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
