![CAS 945599-50-8 1H-PYRROLO[2,3-B]PYRIDINE-1-CARBOXYLIC ACID,4-CHLORO-, 1,1-DIMETHYLETHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/945599-50-8.gif)
CAS RN: 945599-50-8
1H-PYRROLO[2,3-B]PYRIDINE-1-CARBOXYLIC ACID,4-CHLORO-, 1,1-DIMETHYLETHYL ESTER
- Product code: SSC-209624
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 | Hong Kong | Inquiry |
945599-50-8 / tert-butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate
Basic Information
CAS
945599-50-8
Multi CAS
Yes
Molecular Formula
C12H13CLN2O2
Molecular Weight
252.690000
Exact Mass
252.066555
InChI
InChI=1S/C12H13ClN2O2/c1-12(2,3)17-11(16)15-7-5-8-9(13)4-6-14-10(8)15/h4-7H,1-3H3
InChIKey
NILMPLDZXMKZKH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
66.38
TPSA
44.12
LogP / Solubility
WLOGP
3.47
MLOGP
3.06
XLogP3
3.2
Consensus LogP
3.24
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.19
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)
-1.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
(S)-BoroLeu-(-)-Pinanediol-hydrochloride
- CAS RN: 945606-99-5
- Product Code: starshine_CAS945606-99-5
- Purity/Analytical method: >99.0%
-
1H-PYRROLO[2,3-B]PYRIDINE,3-IODO-1-METHYL-2-PHENYL-
- CAS RN: 945608-15-1
- Product Code: starshine_CAS945608-15-1
- Purity/Analytical method: >99.0%
-
1-Ethyl-3-methylimidazolium dimethyl phosphate
- CAS RN: 945611-27-8
- Product Code: SSC-209626
-
ARRY-614
- CAS RN: 945614-12-0
- Product Code: starshine_CAS945614-12-0
- Purity/Analytical method: >99.0%
-
![CAS 945608-15-1 1H-PYRROLO[2,3-B]PYRIDINE,3-IODO-1-METHYL-2-PHENYL- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/945608-15-1.gif)
