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CAS 500699-01-4 3-Iodo-4-(MethylaMino)benzoic acid molecular structure lightbox
CAS RN: 500699-01-4

3-Iodo-4-(MethylaMino)benzoic acid

  • Product code: SSC-156399
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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 500699-01-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

500699-01-4 / 3-iodo-4-(methylamino)benzoic acid

Standard CAS: 500699-01-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
500699-01-4
Multi CAS
Yes
Molecular Formula
C8H8InO2
Molecular Weight
277.060000
Exact Mass
276.959980
InChI
InChI=1S/C8H8INO2/c1-10-7-3-2-5(8(11)12)4-6(7)9/h2-4,10H,1H3,(H,11,12)
InChIKey
BQXSIDNWDRETTD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.67
TPSA
49.33

LogP / Solubility

WLOGP
2.03
MLOGP
1.8
XLogP3
2.1
Consensus LogP
1.98
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97

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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