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CAS 1208098-53-6 5H-Imidazo[4,5-c]pyridine-5-carboxylic acid, 2-bromo-3,4,6,7-tetrahydro-, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 1208098-53-6

5H-Imidazo[4,5-c]pyridine-5-carboxylic acid, 2-bromo-3,4,6,7-tetrahydro-, 1,1-dimethylethyl ester

  • Product code: SSC-022163
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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: >95%
  • Inventory rows with stock: 2
  • 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 1208098-53-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Hong Kong Inquiry
0.25g >95% 1 In Stock Hong Kong Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

1208098-53-6 / tert-butyl 2-bromo-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate

2-Bromo-5-Boc-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine | tert-butyl 2-bromo-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxylate | tert-butyl 2-bromo-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridine-5-carboxylate

Standard CAS: 1208098-53-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1208098-53-6
Multi CAS
No
Molecular Formula
C11H16BrN3O2
Molecular Weight
302.170000
Exact Mass
301.042590
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)NC(=N2)Br
InChI
InChI=1S/C11H16BrN3O2/c1-11(2,3)17-10(16)15-5-4-7-8(6-15)14-9(12)13-7/h4-6H2,1-3H3,(H,13,14)
InChIKey
BMVRJWSNXAKUCV-UHFFFAOYSA-N
Synonyms
2-Bromo-5-Boc-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine tert-butyl 2-bromo-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxylate tert-butyl 2-bromo-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridine-5-carboxylate MFCD28368837 SY470298

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.64
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.64
TPSA
58.22

LogP / Solubility

WLOGP
2.47
MLOGP
2.18
XLogP3
1.9
Consensus LogP
2.18
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.81

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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