![CAS 1415559-87-3 2-chloro-10,11-dihydrodibenzo[b,f]oxepin-10-ol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB12623866(1).gif)
CAS RN: 1415559-87-3
2-chloro-10,11-dihydrodibenzo[b,f]oxepin-10-ol
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260526 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1415559-87-3
- Purity/Analytical Methods: >99.0%
1415559-87-3 / 3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-6-ol
Basic Information
CAS
1415559-87-3
Multi CAS
No
Molecular Formula
C14H11ClO2
Molecular Weight
246.690000
Exact Mass
246.044757
SMILES
C1C(C2=CC=CC=C2OC3=C1C=C(C=C3)Cl)O
InChI
InChI=1S/C14H11ClO2/c15-10-5-6-13-9(7-10)8-12(16)11-3-1-2-4-14(11)17-13/h1-7,12,16H,8H2
InChIKey
BOBLKKDSKFFQDH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.14
H-bond acceptors
2
H-bond donors
1
Molar refractivity
66.63
TPSA
29.46
LogP / Solubility
WLOGP
3.72
MLOGP
3.28
XLogP3
3.3
Consensus LogP
3.43
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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