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CAS 127971-97-5 6-BroMo-3-Methoxy-2-nitrobenzoic acid molecular structure lightbox
CAS RN: 127971-97-5

6-BroMo-3-Methoxy-2-nitrobenzoic acid

  • Product code: SSC-035321
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 127971-97-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Shanghai Inquiry
0.25g >97% 1 In Stock Shanghai Inquiry
1g >97% 1 In Stock Hong Kong Inquiry
5g >97% 0 Out of Stock Beijing Inquiry

127971-97-5 / 6-bromo-3-methoxy-2-nitrobenzoic acid

Standard CAS: 127971-97-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
127971-97-5
Multi CAS
No
Molecular Formula
C8H6BrNO5
Molecular Weight
276.040000
Exact Mass
274.942930
SMILES
COC1=C(C(=C(C=C1)Br)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C8H6BrNO5/c1-15-5-3-2-4(9)6(8(11)12)7(5)10(13)14/h2-3H,1H3,(H,11,12)
InChIKey
GDQNQIOGEJXLHT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
54.31
TPSA
89.67

LogP / Solubility

WLOGP
2.06
MLOGP
1.83
XLogP3
1.9
Consensus LogP
1.93
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.94

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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