CAS RN: 59012-24-7
1-IODOBUTANE-D9
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS59012-24-7
- Purity/Analytical Methods: >99.0%
59012-24-7 / 1,1,1,2,2,3,3,4,4-nonadeuterio-4-iodobutane
Basic Information
CAS
59012-24-7
Multi CAS
Yes
Molecular Formula
C4H9I
Molecular Weight
193.070000
Exact Mass
193.031390
InChI
InChI=1S/C4H9I/c1-2-3-4-5/h2-4H2,1H3/i1D3,2D2,3D2,4D2
InChIKey
KMGBZBJJOKUPIA-YNSOAAEFSA-N
Computed Properties
Structural Parameters
Heavy atom count
5
Fraction Csp3
1
Rotatable bonds
2
Molar refractivity
33.79
TPSA
0.0000
LogP / Solubility
WLOGP
2.22
MLOGP
1.95
XLogP3
3.1
Consensus LogP
2.42
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
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)
-2.27
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
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