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CAS 389602-90-8 4-(1,4-DIOXASPIRO[4,5]DEC-8-YL) BENZENAMINE molecular structure lightbox
CAS RN: 389602-90-8

4-(1,4-DIOXASPIRO[4,5]DEC-8-YL) BENZENAMINE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250301 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS389602-90-8
  • Purity/Analytical Methods: >99.0%
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389602-90-8 / 4-(1,4-dioxaspiro[4.5]decan-8-yl)aniline

Standard CAS: 389602-90-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
389602-90-8
Multi CAS
No
Molecular Formula
C14H19NO2
Molecular Weight
233.310000
Exact Mass
233.141579
InChI
InChI=1S/C14H19NO2/c15-13-3-1-11(2-4-13)12-5-7-14(8-6-12)16-9-10-17-14/h1-4,12H,5-10,15H2
InChIKey
HMMBPNACQGSCSB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.7
TPSA
44.48

LogP / Solubility

WLOGP
2.67
MLOGP
2.35
XLogP3
2
Consensus LogP
2.34
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25

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
2.5

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