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CAS 6789-80-6 FEMA 2561 molecular structure lightbox
CAS RN: 6789-80-6

FEMA 2561

Product Availability

Choose a grade to view its available package options.

4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250813 1g In stock Shanghai Inquiry
Batchno.20250527 200mg In stock Shanghai, Shandong, Guangdong, Chongqing, Hebei Inquiry
Batchno.20250812 25g Out of stock 30 business days Inquiry
Batchno.20250411 5g In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS6789-80-6
  • Purity/Analytical Methods: >99.0%
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6789-80-6 / hex-3-enal

Standard CAS: 6789-80-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
6789-80-6
Multi CAS
Yes
Molecular Formula
C6H10O
Molecular Weight
98.140000
Exact Mass
98.073165
InChI
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3
InChIKey
GXANMBISFKBPEX-UHFFFAOYSA-N

Physical Properties

Melting Point
126 °C
Boiling Point
57.00 °C. @ 28.00 mm Hg
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
30.11
TPSA
17.07

LogP / Solubility

WLOGP
1.54
MLOGP
1.34
XLogP3
1.1
Consensus LogP
1.33
Log S (ESOL)
-1.22
Class (ESOL)
Soluble
Log S (Ali)
-1.48
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
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)
-2.22

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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