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CAS 114312-48-0 3-Fluorodibenz[b,e]oxepin-11(6H)-one molecular structure lightbox
CAS RN: 114312-48-0

3-Fluorodibenz[b,e]oxepin-11(6H)-one

  • Product code: SSC-014149
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 114312-48-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 2 In Stock Beijing Inquiry
0.25g >97% 2 In Stock Shanghai Inquiry
1g >97% 2 In Stock Shenzhen Inquiry
5g >97% 1 In Stock Shanghai Inquiry

114312-48-0 / 3-fluoro-6H-benzo[c][1]benzoxepin-11-one

3-Fluorodibenz[b,e]oxepin-11(6H)-one | 3-fluorodibenzo[b,e]oxepin-11(6H)-one | Dibenz[b,e]oxepin-11(6H)-one, 3-fluoro-

Standard CAS: 114312-48-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114312-48-0
Multi CAS
Yes
Molecular Formula
C14H9FO2
Molecular Weight
228.220000
Exact Mass
228.058658
SMILES
C1C2=CC=CC=C2C(=O)C3=C(O1)C=C(C=C3)F
InChI
InChI=1S/C14H9FO2/c15-10-5-6-12-13(7-10)17-8-9-3-1-2-4-11(9)14(12)16/h1-7H,8H2
InChIKey
BZAIXEGWNRZEFA-UHFFFAOYSA-N
Synonyms
3-Fluorodibenz[b,e]oxepin-11(6H)-one 3-fluorodibenzo[b,e]oxepin-11(6H)-one Dibenz[b,e]oxepin-11(6H)-one, 3-fluoro- MFCD12828511 3-fluoro-6H-benzo[c][1]benzoxepin-11-one

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.07
H-bond acceptors
2
Molar refractivity
60.61
TPSA
26.3

LogP / Solubility

WLOGP
2.95
MLOGP
2.6
XLogP3
3
Consensus LogP
2.85
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02

Drug-likeness / Medicinal Chemistry

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

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