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CAS 3693-06-9 2,3,4,5-tetrahydrobenzo[b][1,4]oxazepine molecular structure lightbox
CAS RN: 3693-06-9

2,3,4,5-tetrahydrobenzo[b][1,4]oxazepine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260329 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS3693-06-9
  • Purity/Analytical Methods: >99.0%
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3693-06-9 / 2,3,4,5-tetrahydro-1,5-benzoxazepine

Standard CAS: 3693-06-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3693-06-9
Multi CAS
Yes
Molecular Formula
C9H11NO
Molecular Weight
149.190000
Exact Mass
149.084064
InChI
InChI=1S/C9H11NO/c1-2-4-9-8(3-1)7-11-6-5-10-9/h1-4,10H,5-7H2
InChIKey
GJKVQTRICWNJOP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.04
TPSA
21.26

LogP / Solubility

WLOGP
1.88
MLOGP
1.65
XLogP3
2
Consensus LogP
1.84
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
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)
-2.29

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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