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CAS 2007916-55-2 2-(3,3-dimethoxycyclobutyl)acetonitrile molecular structure lightbox
CAS RN: 2007916-55-2

2-(3,3-dimethoxycyclobutyl)acetonitrile

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Batchno.20251222 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS2007916-55-2
  • Purity/Analytical Methods: >99.0%
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2007916-55-2 / 2-(3,3-dimethoxycyclobutyl)acetonitrile

Standard CAS: 2007916-55-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2007916-55-2
Multi CAS
No
Molecular Formula
C8H13NO2
Molecular Weight
155.190000
Exact Mass
155.094629
SMILES
COC1(CC(C1)CC#N)OC
InChI
InChI=1S/C8H13NO2/c1-10-8(11-2)5-7(6-8)3-4-9/h7H,3,5-6H2,1-2H3
InChIKey
OXJMRJFFIVPXPB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
39.7
TPSA
42.25

LogP / Solubility

WLOGP
1.3
MLOGP
1.14
XLogP3
0.3
Consensus LogP
0.91
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.11
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)
-2.74

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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