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CAS 56298-90-9 4-METHYL-2-HEPTANOL molecular structure lightbox
CAS RN: 56298-90-9

4-METHYL-2-HEPTANOL

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260610 100mg In stock Shanghai Inquiry
  • Product code: starshine_CAS56298-90-9
  • Purity/Analytical Methods: >99.0%
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56298-90-9 / 4-methylheptan-2-ol

Standard CAS: 56298-90-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
56298-90-9
Multi CAS
No
Molecular Formula
C8H18O
Molecular Weight
130.230000
Exact Mass
130.135765
InChI
InChI=1S/C8H18O/c1-4-5-7(2)6-8(3)9/h7-9H,4-6H2,1-3H3
InChIKey
GUHWHNUGIGOSCN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.37
TPSA
20.23

LogP / Solubility

WLOGP
2.19
MLOGP
1.92
XLogP3
2.7
Consensus LogP
2.27
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-1.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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