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CAS 923169-40-8 1-benzoxepine-4-carboxylic acid(SALTDATA: FREE) molecular structure lightbox
CAS RN: 923169-40-8

1-benzoxepine-4-carboxylic acid(SALTDATA: FREE)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251031 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS923169-40-8
  • Purity/Analytical Methods: >99.0%
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923169-40-8 / 1-benzoxepine-4-carboxylic acid

Standard CAS: 923169-40-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
923169-40-8
Multi CAS
No
Molecular Formula
C11H8O3
Molecular Weight
188.180000
Exact Mass
188.047344
InChI
InChI=1S/C11H8O3/c12-11(13)9-5-6-14-10-4-2-1-3-8(10)7-9/h1-7H,(H,12,13)
InChIKey
YUXCMLDLILCXJV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.82
TPSA
46.53

LogP / Solubility

WLOGP
2.06
MLOGP
1.81
XLogP3
2.1
Consensus LogP
1.99
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
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)
-2.4

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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