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CAS 621-18-1 Azobenzene-3,3′-dicarboxylic Acid molecular structure lightbox
CAS RN: 621-18-1

Azobenzene-3,3′-dicarboxylic Acid

  • Product code: SSC-171144
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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: 5g
  • 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 621-18-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

621-18-1 / 3-[(3-carboxyphenyl)diazenyl]benzoic acid

Standard CAS: 621-18-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
621-18-1
Multi CAS
No
Molecular Formula
C14H10N2O4
Molecular Weight
270.240000
Exact Mass
270.064057
InChI
InChI=1S/C14H10N2O4/c17-13(18)9-3-1-5-11(7-9)15-16-12-6-2-4-10(8-12)14(19)20/h1-8H,(H,17,18)(H,19,20)
InChIKey
QBVIXYABUQQSRY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
70.98
TPSA
99.32

LogP / Solubility

WLOGP
3.5
MLOGP
3.09
XLogP3
2.8
Consensus LogP
3.13
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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