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CAS 1167056-67-8 2-AMino-4-broMo-6-nitrobenzoic acid molecular structure lightbox
CAS RN: 1167056-67-8

2-AMino-4-broMo-6-nitrobenzoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250524 100mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1167056-67-8
  • Purity/Analytical Methods: >99.0%
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1167056-67-8 / 2-amino-4-bromo-6-nitrobenzoic acid

2-Amino-4-bromo-6-nitrobenzoic acid | Benzoic acid, 2-amino-4-bromo-6-nitro- | SCHEMBL25863193

Standard CAS: 1167056-67-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1167056-67-8
Multi CAS
No
Molecular Formula
C7H5BrN2O4
Molecular Weight
261.030000
Exact Mass
259.943270
SMILES
C1=C(C=C(C(=C1N)C(=O)O)[N+](=O)[O-])Br
InChI
InChI=1S/C7H5BrN2O4/c8-3-1-4(9)6(7(11)12)5(2-3)10(13)14/h1-2H,9H2,(H,11,12)
InChIKey
LVSDQVYGRCBVCK-UHFFFAOYSA-N
Synonyms
2-Amino-4-bromo-6-nitrobenzoic acid Benzoic acid, 2-amino-4-bromo-6-nitro- SCHEMBL25863193 DTXSID10694636 2-Amino-4-bromo-6-nitrobenzoicacid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
52.17
TPSA
106.46

LogP / Solubility

WLOGP
1.64
MLOGP
1.45
XLogP3
1.8
Consensus LogP
1.63
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.15

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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