![CAS 144657-68-1 tert-butyl 3-(chloroMethyl)-1H-pyrrolo[2,3-b]pyridine-1-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/144657-68-1.gif)
CAS RN: 144657-68-1
tert-butyl 3-(chloroMethyl)-1H-pyrrolo[2,3-b]pyridine-1-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260308 | 100mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS144657-68-1
- Purity/Analytical Methods: >99.0%
144657-68-1 / tert-butyl 3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
Basic Information
CAS
144657-68-1
Multi CAS
No
Molecular Formula
C13H15ClN2O2
Molecular Weight
266.720000
Exact Mass
266.082205
SMILES
CC(C)(C)OC(=O)N1C=C(C2=C1N=CC=C2)CCl
InChI
InChI=1S/C13H15ClN2O2/c1-13(2,3)18-12(17)16-8-9(7-14)10-5-4-6-15-11(10)16/h4-6,8H,7H2,1-3H3
InChIKey
QNZOXNXWZZILHS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
70.92
TPSA
44.12
LogP / Solubility
WLOGP
3.56
MLOGP
3.14
XLogP3
2.9
Consensus LogP
3.2
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
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)
-1.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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