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CAS 1079352-13-8 5-bromo-2-(difluoromethoxy)-4-methylpyridine molecular structure lightbox
CAS RN: 1079352-13-8

5-bromo-2-(difluoromethoxy)-4-methylpyridine

  • Product code: SSC-009238
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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: 1g
  • 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 1079352-13-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1079352-13-8 / 5-bromo-2-(difluoromethoxy)-4-methylpyridine

5-bromo-2-(difluoromethoxy)-4-methylpyridine | MFCD14698387 | SCHEMBL3143949

Standard CAS: 1079352-13-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1079352-13-8
Multi CAS
No
Molecular Formula
C7H6BrF2NO
Molecular Weight
238.030000
Exact Mass
236.960080
SMILES
CC1=CC(=NC=C1Br)OC(F)F
InChI
InChI=1S/C7H6BrF2NO/c1-4-2-6(12-7(9)10)11-3-5(4)8/h2-3,7H,1H3
InChIKey
YCSJOPXOJJNAGG-UHFFFAOYSA-N
Synonyms
5-bromo-2-(difluoromethoxy)-4-methylpyridine MFCD14698387 SCHEMBL3143949 AKOS037646082 AS-66375

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
43.31
TPSA
22.12

LogP / Solubility

WLOGP
2.75
MLOGP
2.43
XLogP3
3.2
Consensus LogP
2.79
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22

Drug-likeness / Medicinal Chemistry

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

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