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CAS 1019395-25-5 3-[(2H-1,3-benzodioxol-5-yloxy)methyl]aniline molecular structure lightbox
CAS RN: 1019395-25-5

3-[(2H-1,3-benzodioxol-5-yloxy)methyl]aniline

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250519 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: SSC-003062
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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 1019395-25-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1019395-25-5 / 3-(1,3-benzodioxol-5-yloxymethyl)aniline

3-[(2H-1,3-benzodioxol-5-yloxy)methyl]aniline | 3-(1,3-benzodioxol-5-yloxymethyl)aniline | MFCD11131653

Standard CAS: 1019395-25-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1019395-25-5
Multi CAS
No
Molecular Formula
C14H13NO3
Molecular Weight
243.260000
Exact Mass
243.089543
SMILES
C1OC2=C(O1)C=C(C=C2)OCC3=CC(=CC=C3)N
InChI
InChI=1S/C14H13NO3/c15-11-3-1-2-10(6-11)8-16-12-4-5-13-14(7-12)18-9-17-13/h1-7H,8-9,15H2
InChIKey
PCCAGMYSYCHRJO-UHFFFAOYSA-N
Synonyms
3-[(2H-1,3-benzodioxol-5-yloxy)methyl]aniline 3-(1,3-benzodioxol-5-yloxymethyl)aniline MFCD11131653 3-[(1,3-dioxaindan-5-yloxy)methyl]aniline UQB39525

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
67.75
TPSA
53.71

LogP / Solubility

WLOGP
2.58
MLOGP
2.27
XLogP3
2.5
Consensus LogP
2.45
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.37

Drug-likeness / Medicinal Chemistry

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

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