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CAS 101421-33-4 Benzoic acid, 2-amino-3-bromo-5-iodo- molecular structure lightbox
CAS RN: 101421-33-4

Benzoic acid, 2-amino-3-bromo-5-iodo-

  • Product code: SSC-002264
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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 101421-33-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

101421-33-4 / 2-amino-3-bromo-5-iodobenzoic acid

2-amino-3-bromo-5-iodobenzoic acid | MFCD00672911 | NSC190695

Standard CAS: 101421-33-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101421-33-4
Multi CAS
No
Molecular Formula
C7H5BrINO2
Molecular Weight
341.930000
Exact Mass
340.854840
SMILES
C1=C(C=C(C(=C1C(=O)O)N)Br)I
InChI
InChI=1S/C7H5BrINO2/c8-5-2-3(9)1-4(6(5)10)7(11)12/h1-2H,10H2,(H,11,12)
InChIKey
NMZSVILLNIVCIH-UHFFFAOYSA-N
Synonyms
2-amino-3-bromo-5-iodobenzoic acid MFCD00672911 NSC190695 starbld0003802 SCHEMBL7821086

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
58.23
TPSA
63.32

LogP / Solubility

WLOGP
2.33
MLOGP
2.07
XLogP3
2.7
Consensus LogP
2.37
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.94
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
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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