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CAS 1111638-13-1 tert-Butyl 5-broMo-2H,3H-pyrrolo[2,3-b]pyridine-1-carboxylate molecular structure lightbox
CAS RN: 1111638-13-1

tert-Butyl 5-broMo-2H,3H-pyrrolo[2,3-b]pyridine-1-carboxylate

  • Product code: SSC-012032
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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: 0.25g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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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 1111638-13-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Beijing Inquiry

1111638-13-1 / tert-butyl 5-bromo-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-1-carboxylate | tert-Butyl 5-bromo-2H,3H-pyrrolo[2,3-b]pyridine-1-carboxylate | tert-butyl 5-bromo-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate

Standard CAS: 1111638-13-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1111638-13-1
Multi CAS
No
Molecular Formula
C12H15BrN2O2
Molecular Weight
299.160000
Exact Mass
298.031690
SMILES
CC(C)(C)OC(=O)N1CCC2=C1N=CC(=C2)Br
InChI
InChI=1S/C12H15BrN2O2/c1-12(2,3)17-11(16)15-5-4-8-6-9(13)7-14-10(8)15/h6-7H,4-5H2,1-3H3
InChIKey
BLZNAQTULDRLRP-UHFFFAOYSA-N
Synonyms
tert-butyl 5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-1-carboxylate tert-Butyl 5-bromo-2H,3H-pyrrolo[2,3-b]pyridine-1-carboxylate tert-butyl 5-bromo-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate MFCD24448794 SCHEMBL2964825

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

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