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CAS 20426-87-3 3,4-Dihydro-2H-benzo[b]oxepin-5-ol molecular structure lightbox
CAS RN: 20426-87-3

3,4-Dihydro-2H-benzo[b]oxepin-5-ol

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250225 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS20426-87-3
  • Purity/Analytical Methods: >99.0%
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20426-87-3 / 2,3,4,5-tetrahydro-1-benzoxepin-5-ol

Standard CAS: 20426-87-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20426-87-3
Multi CAS
No
Molecular Formula
C10H12O2
Molecular Weight
164.200000
Exact Mass
164.083730
SMILES
C1CC(C2=CC=CC=C2OC1)O
InChI
InChI=1S/C10H12O2/c11-9-5-3-7-12-10-6-2-1-4-8(9)10/h1-2,4,6,9,11H,3,5,7H2
InChIKey
OJZWTYXMABCBFG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.13
TPSA
29.46

LogP / Solubility

WLOGP
1.89
MLOGP
1.66
XLogP3
1.5
Consensus LogP
1.68
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.3
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)
-2.38

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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