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CAS 1393546-06-9 tert-butyl 3-broMo-5H-pyrrolo[3,4-b]pyridine-6(7H)-carboxylate molecular structure lightbox
CAS RN: 1393546-06-9

tert-butyl 3-broMo-5H-pyrrolo[3,4-b]pyridine-6(7H)-carboxylate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251008 100mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-049843
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >98%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1393546-06-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >98% 1 In Stock Beijing Inquiry
0.25g >98% 0 Out of Stock Beijing Inquiry
1g >98% 0 Out of Stock Shenzhen Inquiry

1393546-06-9 / tert-butyl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

Standard CAS: 1393546-06-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1393546-06-9
Multi CAS
No
Molecular Formula
C12H15BrN2O2
Molecular Weight
299.160000
Exact Mass
298.031690
SMILES
CC(C)(C)OC(=O)N1CC2=C(C1)N=CC(=C2)Br
InChI
InChI=1S/C12H15BrN2O2/c1-12(2,3)17-11(16)15-6-8-4-9(13)5-14-10(8)7-15/h4-5H,6-7H2,1-3H3
InChIKey
XNYFHOLKXKTKIG-UHFFFAOYSA-N

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
67.42
TPSA
42.43

LogP / Solubility

WLOGP
3.09
MLOGP
2.74
XLogP3
1.8
Consensus LogP
2.54
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.17
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)
-2.35

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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