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CAS 135484-76-3 BENZOIC ACID, 2-BROMO-6-NITRO-, METHYL ESTER molecular structure lightbox
CAS RN: 135484-76-3

BENZOIC ACID, 2-BROMO-6-NITRO-, METHYL ESTER

  • Product code: SSC-043889
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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: 0.25g, 1g, 5g, 10g
  • 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 135484-76-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Beijing Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry
10g ＞97% 0 Out of Stock Hong Kong Inquiry

135484-76-3 / methyl 2-bromo-6-nitrobenzoate

Standard CAS: 135484-76-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135484-76-3
Multi CAS
No
Molecular Formula
C8H6BrNO4
Molecular Weight
260.040000
Exact Mass
258.948020
SMILES
COC(=O)C1=C(C=CC=C1Br)[N+](=O)[O-]
InChI
InChI=1S/C8H6BrNO4/c1-14-8(11)7-5(9)3-2-4-6(7)10(12)13/h2-4H,1H3
InChIKey
CBQNPPDKHCOWGD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
52.14
TPSA
69.44

LogP / Solubility

WLOGP
2.14
MLOGP
1.89
XLogP3
1.3
Consensus LogP
1.78
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
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)
-2.78

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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