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CAS 7318-67-4 CIS-1,4-HEXADIENE molecular structure lightbox
CAS RN: 7318-67-4

CIS-1,4-HEXADIENE

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Batchno.20251116 5ml Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS7318-67-4
  • Purity/Analytical Methods: >99.0%
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7318-67-4 / hexa-1,4-diene

Standard CAS: 7318-67-4 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
7318-67-4
Multi CAS
Yes
Molecular Formula
C6H10
Molecular Weight
82.140000
Exact Mass
82.078250
InChI
InChI=1S/C6H10/c1-3-5-6-4-2/h3-4,6H,1,5H2,2H3
InChIKey
PRBHEGAFLDMLAL-UHFFFAOYSA-N

Physical Properties

Boiling Point
65 °C @ 760 mm Hg
Density
0.7000 @ 20 °C/4 °C
Physical Description
Colorless liquid; [HSDB]
Appearance
Colorless liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
Molar refractivity
29.63
TPSA
0.0000

LogP / Solubility

WLOGP
2.14
MLOGP
1.87
XLogP3
2.4
Consensus LogP
2.14
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.21
Class (SILICOS-IT)
Moderately 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)
-1.7

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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