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CAS 1003013-76-0 3-((benzyloxy)methyl)oxetane molecular structure lightbox
CAS RN: 1003013-76-0

3-((benzyloxy)methyl)oxetane

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250605 100mg / 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1003013-76-0
  • Purity/Analytical Methods: >99.0%
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1003013-76-0 / 3-(phenylmethoxymethyl)oxetane

3-((Benzyloxy)methyl)oxetane | 3-(phenylmethoxymethyl)oxetane | 3-[(Benzyloxy)methyl]oxetane

Standard CAS: 1003013-76-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1003013-76-0
Multi CAS
No
Molecular Formula
C11H14O2
Molecular Weight
178.230000
Exact Mass
178.099380
SMILES
C1C(CO1)COCC2=CC=CC=C2
InChI
InChI=1S/C11H14O2/c1-2-4-10(5-3-1)6-12-7-11-8-13-9-11/h1-5,11H,6-9H2
InChIKey
KUTKSFHVQSBUNA-UHFFFAOYSA-N
Synonyms
3-((Benzyloxy)methyl)oxetane 3-(phenylmethoxymethyl)oxetane 3-[(Benzyloxy)methyl]oxetane 3-(benzyloxymethyl)oxetane Oxetane, 3-[(phenylmethoxy)methyl]-

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
50.41
TPSA
18.46

LogP / Solubility

WLOGP
1.85
MLOGP
1.63
XLogP3
1.5
Consensus LogP
1.66
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
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)
-2.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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