[email protected]
CAS 1211582-69-2 4-Bromo-2,3-dihydro-pyrrolo[2,3-b]pyridine-1-carboxylic acid tert-butyl ester molecular structure lightbox
CAS RN: 1211582-69-2

4-Bromo-2,3-dihydro-pyrrolo[2,3-b]pyridine-1-carboxylic acid tert-butyl ester

  • Product code: SSC-022805
GET A QUOTE
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
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1211582-69-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1211582-69-2 / tert-butyl 4-bromo-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate

4-Bromo-2,3-dihydro-pyrrolo[2,3-b]pyridine-1-carboxylic acid tert-butyl ester | tert-Butyl 4-bromo-1H,2H,3H-pyrrolo[2,3-b]pyridine-1-carboxylate | tert-butyl 4-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-1-carboxylate

Standard CAS: 1211582-69-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1211582-69-2
Multi CAS
No
Molecular Formula
C12H15BrN2O2
Molecular Weight
299.160000
Exact Mass
298.031690
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C=CN=C21)Br
InChI
InChI=1S/C12H15BrN2O2/c1-12(2,3)17-11(16)15-7-5-8-9(13)4-6-14-10(8)15/h4,6H,5,7H2,1-3H3
InChIKey
WYYSPBWVNYPCEN-UHFFFAOYSA-N
Synonyms
4-Bromo-2,3-dihydro-pyrrolo[2,3-b]pyridine-1-carboxylic acid tert-butyl ester tert-Butyl 4-bromo-1H,2H,3H-pyrrolo[2,3-b]pyridine-1-carboxylate tert-butyl 4-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-1-carboxylate MFCD18256087 tert-butyl 4-bromo-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
69.22
TPSA
42.43

LogP / Solubility

WLOGP
3.14
MLOGP
2.78
XLogP3
2.7
Consensus LogP
2.87
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.21
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)
-2.31

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

Get In Touch

Contact Us