![CAS 1403901-49-4 tert-butyl 6-bromo-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-b]pyridine-1-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1403901-49-4(2).gif)
CAS RN: 1403901-49-4
tert-butyl 6-bromo-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-b]pyridine-1-carboxylate
- Product code: SSC-051013
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 | Shenzhen | Inquiry |
1403901-49-4 / tert-butyl 6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
Basic Information
CAS
1403901-49-4
Multi CAS
No
Molecular Formula
C14H19BrN2O2
Molecular Weight
327.220000
Exact Mass
326.062990
SMILES
CC1(CN(C2=C1N=CC(=C2)Br)C(=O)OC(C)(C)C)C
InChI
InChI=1S/C14H19BrN2O2/c1-13(2,3)19-12(18)17-8-14(4,5)11-10(17)6-9(15)7-16-11/h6-7H,8H2,1-5H3
InChIKey
UGSOPAQTNLDTAN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
78.54
TPSA
42.43
LogP / Solubility
WLOGP
3.88
MLOGP
3.43
XLogP3
3.2
Consensus LogP
3.5
Log S (ESOL)
-4.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.96
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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