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CAS 850462-65-6 Benzoic acid,2-(broMoMethyl)-5-fluoro-3-nitro-, Methyl ester molecular structure lightbox
CAS RN: 850462-65-6

Benzoic acid,2-(broMoMethyl)-5-fluoro-3-nitro-, Methyl ester

  • Product code: SSC-192974
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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: ≥95%
  • 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 850462-65-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

850462-65-6 / methyl 2-(bromomethyl)-5-fluoro-3-nitrobenzoate

Standard CAS: 850462-65-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
850462-65-6
Multi CAS
Yes
Molecular Formula
BC9H7NO4Rf
Molecular Weight
292.060000
Exact Mass
290.954250
InChI
InChI=1S/C9H7BrFNO4/c1-16-9(13)6-2-5(11)3-8(12(14)15)7(6)4-10/h2-3H,4H2,1H3
InChIKey
QHOSCSXREWAFFC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
57.02
TPSA
69.44

LogP / Solubility

WLOGP
2.42
MLOGP
2.14
XLogP3
2.3
Consensus LogP
2.29
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
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)
-2.79

Drug-likeness / Medicinal Chemistry

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

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