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CAS 83704-03-4 3-[(1,1-dimethylethoxy)methyl]heptane molecular structure lightbox
CAS RN: 83704-03-4

3-[(1,1-dimethylethoxy)methyl]heptane

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260331 100mg / 250mg / 500mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS83704-03-4
  • Purity/Analytical Methods: >99.0%
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83704-03-4 / 3-[(2-methylpropan-2-yl)oxymethyl]heptane

Standard CAS: 83704-03-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
83704-03-4
Multi CAS
No
Molecular Formula
C12H26O
Molecular Weight
186.330000
Exact Mass
186.198365
InChI
InChI=1S/C12H26O/c1-6-8-9-11(7-2)10-13-12(3,4)5/h11H,6-10H2,1-5H3
InChIKey
JATPQYIRMHQKTK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
1
Molar refractivity
59.01
TPSA
9.23

LogP / Solubility

WLOGP
4.02
MLOGP
3.53
XLogP3
4.6
Consensus LogP
4.05
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.93
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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