![CAS 2222756-66-1 2H-Pyrrolo[3,4-c]pyridine-2-carboxylic acid, 6-(chloromethyl)-1,3-dihydro-, 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2222756-66-1.gif)
CAS RN: 2222756-66-1
2H-Pyrrolo[3,4-c]pyridine-2-carboxylic acid, 6-(chloromethyl)-1,3-dihydro-, 1,1-dimethylethyl ester
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251207 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2222756-66-1
- Purity/Analytical Methods: >99.0%
2222756-66-1 / tert-butyl 6-(chloromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
Basic Information
CAS
2222756-66-1
Multi CAS
No
Molecular Formula
C13H17ClN2O2
Molecular Weight
268.740000
Exact Mass
268.097856
SMILES
CC(C)(C)OC(=O)N1CC2=CC(=NC=C2C1)CCl
InChI
InChI=1S/C13H17ClN2O2/c1-13(2,3)18-12(17)16-7-9-4-11(5-14)15-6-10(9)8-16/h4,6H,5,7-8H2,1-3H3
InChIKey
DDBHFZCBHCFUMH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
69.28
TPSA
42.43
LogP / Solubility
WLOGP
3.07
MLOGP
2.71
XLogP3
1.5
Consensus LogP
2.43
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly 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)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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