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CAS 58035-52-2 3-(Bromomethyl)isoxazolo[5,4-b]pyridine molecular structure lightbox
CAS RN: 58035-52-2

3-(Bromomethyl)isoxazolo[5,4-b]pyridine

  • Product code: SSC-166245
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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 58035-52-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 1 In Stock Beijing Inquiry
0.25g ≥95% 1 In Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

58035-52-2 / 3-(bromomethyl)-[1,2]oxazolo[5,4-b]pyridine

Standard CAS: 58035-52-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
58035-52-2
Multi CAS
No
Molecular Formula
BC7H5ORn2
Molecular Weight
213.030000
Exact Mass
211.958530
InChI
InChI=1S/C7H5BrN2O/c8-4-6-5-2-1-3-9-7(5)11-10-6/h1-3H,4H2
InChIKey
KCQCCDUUKPNJOQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
44.44
TPSA
38.92

LogP / Solubility

WLOGP
2.12
MLOGP
1.87
XLogP3
1.6
Consensus LogP
1.86
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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