![CAS 1018441-04-7 6-(BENZYLOXY)-1H-PYRROLO[2,3-B]PYRIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1018441-04-7.gif)
CAS RN: 1018441-04-7
6-(BENZYLOXY)-1H-PYRROLO[2,3-B]PYRIDINE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250106 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1018441-04-7
- Purity/Analytical Methods: >99.0%
1018441-04-7 / 6-phenylmethoxy-1H-pyrrolo[2,3-b]pyridine
6-(benzyloxy)-1H-pyrrolo[2,3-b]pyridine | 6-phenylmethoxy-1H-pyrrolo[2,3-b]pyridine | 6-benzyloxy-1h-pyrrolo[2,3-b]pyridine
Basic Information
CAS
1018441-04-7
Multi CAS
No
Molecular Formula
C14H12N2O
Molecular Weight
224.260000
Exact Mass
224.094963
SMILES
C1=CC=C(C=C1)COC2=NC3=C(C=C2)C=CN3
InChI
InChI=1S/C14H12N2O/c1-2-4-11(5-3-1)10-17-13-7-6-12-8-9-15-14(12)16-13/h1-9H,10H2,(H,15,16)
InChIKey
KJXPUJRWZZKHCZ-UHFFFAOYSA-N
Synonyms
6-(benzyloxy)-1H-pyrrolo[2,3-b]pyridine
6-phenylmethoxy-1H-pyrrolo[2,3-b]pyridine
6-benzyloxy-1h-pyrrolo[2,3-b]pyridine
SCHEMBL4978551
SCHEMBL29642309
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
66.87
TPSA
37.91
LogP / Solubility
WLOGP
3.14
MLOGP
2.77
XLogP3
3.1
Consensus LogP
3
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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