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CAS 3806-02-8 DIETHYL-2-AMINOAZULENE-1,3-DICARBOXYLATE molecular structure lightbox
CAS RN: 3806-02-8

DIETHYL-2-AMINOAZULENE-1,3-DICARBOXYLATE

Product Availability

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3 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250518 100mg Out of stock Inquiry
Batchno.20250608 1g Out of stock Inquiry
Batchno.20250110 250mg Out of stock Inquiry
  • Product code: SSC-145553
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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 3806-02-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

3806-02-8 / diethyl 2-aminoazulene-1,3-dicarboxylate

Standard CAS: 3806-02-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3806-02-8
Multi CAS
No
Molecular Formula
C16H17NO4
Molecular Weight
287.310000
Exact Mass
287.115758
InChI
InChI=1S/C16H17NO4/c1-3-20-15(18)12-10-8-6-5-7-9-11(10)13(14(12)17)16(19)21-4-2/h5-9H,3-4,17H2,1-2H3
InChIKey
FKLMJXLPXBUJDE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
79.39
TPSA
78.62

LogP / Solubility

WLOGP
2.73
MLOGP
2.41
XLogP3
3.2
Consensus LogP
2.78
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.27
Class (SILICOS-IT)
Slightly 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)
-2.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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