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CAS 85953-31-7 2-BroMo-4-fluoro-5-nitrobenzoic Acid Methyl Ester molecular structure lightbox
CAS RN: 85953-31-7

2-BroMo-4-fluoro-5-nitrobenzoic Acid Methyl Ester

  • Product code: SSC-194663
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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: 0.1g, 0.25g, 1g, 5g
  • 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 85953-31-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ＞97% 0 Out of Stock Shanghai Inquiry
0.25g ＞97% 0 Out of Stock Hong Kong Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

85953-31-7 / methyl 2-bromo-4-fluoro-5-nitrobenzoate

Standard CAS: 85953-31-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
85953-31-7
Multi CAS
No
Molecular Formula
BC8H5NO4Rf
Molecular Weight
278.030000
Exact Mass
276.938600
InChI
InChI=1S/C8H5BrFNO4/c1-15-8(12)4-2-7(11(13)14)6(10)3-5(4)9/h2-3H,1H3
InChIKey
UYTRUAPOXQRIMA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
52.09
TPSA
69.44

LogP / Solubility

WLOGP
2.28
MLOGP
2.02
XLogP3
2.4
Consensus LogP
2.23
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
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)
-2.8

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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