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CAS 1016777-86-8 5-bromo-2-fluoro-N-methylbenzamide molecular structure lightbox
CAS RN: 1016777-86-8

5-bromo-2-fluoro-N-methylbenzamide

  • Product code: SSC-002564
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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 1016777-86-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry

1016777-86-8 / 5-bromo-2-fluoro-N-methylbenzamide

5-bromo-2-fluoro-N-methylbenzamide | MFCD09934823 | SCHEMBL2671322

Standard CAS: 1016777-86-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1016777-86-8
Multi CAS
No
Molecular Formula
C8H7BrFNO
Molecular Weight
232.050000
Exact Mass
230.969500
SMILES
CNC(=O)C1=C(C=CC(=C1)Br)F
InChI
InChI=1S/C8H7BrFNO/c1-11-8(12)6-4-5(9)2-3-7(6)10/h2-4H,1H3,(H,11,12)
InChIKey
VIEWWZLMNKKIGQ-UHFFFAOYSA-N
Synonyms
5-bromo-2-fluoro-N-methylbenzamide MFCD09934823 SCHEMBL2671322 VIEWWZLMNKKIGQ-UHFFFAOYSA-N RQB77786

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.49
TPSA
29.1

LogP / Solubility

WLOGP
1.95
MLOGP
1.72
XLogP3
2
Consensus LogP
1.89
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
Class (SILICOS-IT)
Moderately 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)
-2.75

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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