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CAS 23126-68-3 6-aminobenzo[1,3]dioxole-5-carbaldehyde molecular structure lightbox
CAS RN: 23126-68-3

6-aminobenzo[1,3]dioxole-5-carbaldehyde

  • Product code: SSC-112612
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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, 5g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • 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 23126-68-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Beijing Inquiry
5g >95% 5 In Stock Shenzhen Inquiry
0.25g >95% 3 In Stock Hong Kong Inquiry
1g >95% 3 In Stock Shanghai Inquiry

23126-68-3 / 6-amino-1,3-benzodioxole-5-carbaldehyde

Standard CAS: 23126-68-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23126-68-3
Multi CAS
No
Molecular Formula
C8H7NO3
Molecular Weight
165.150000
Exact Mass
165.042593
SMILES
C1OC2=C(O1)C=C(C(=C2)C=O)N
InChI
InChI=1S/C8H7NO3/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-3H,4,9H2
InChIKey
KAPAJCPOBXIQRP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
42.36
TPSA
61.55

LogP / Solubility

WLOGP
0.81
MLOGP
0.71
XLogP3
1.1
Consensus LogP
0.87
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.53
Class (SILICOS-IT)
Soluble

ADME

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

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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