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CAS 79752-06-0 3-nitro-10,11-dihydro-5H-dibenzo[b,f]azepine(WXC03008) molecular structure lightbox
CAS RN: 79752-06-0

3-nitro-10,11-dihydro-5H-dibenzo[b,f]azepine(WXC03008)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250114 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS79752-06-0
  • Purity/Analytical Methods: >99.0%
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79752-06-0 / 2-nitro-6,11-dihydro-5H-benzo[b][1]benzazepine

Standard CAS: 79752-06-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
79752-06-0
Multi CAS
No
Molecular Formula
C14H12N2O2
Molecular Weight
240.260000
Exact Mass
240.089878
InChI
InChI=1S/C14H12N2O2/c17-16(18)12-8-7-11-6-5-10-3-1-2-4-13(10)15-14(11)9-12/h1-4,7-9,15H,5-6H2
InChIKey
MYVVQQSEAQRXHN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
70.23
TPSA
55.17

LogP / Solubility

WLOGP
3.44
MLOGP
3.03
XLogP3
3.6
Consensus LogP
3.36
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly 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)
-1.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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