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CAS 17422-54-7 8-nitro-2,3,4,5-tetrahydro-1H-benzo[b]azepine molecular structure lightbox
CAS RN: 17422-54-7

8-nitro-2,3,4,5-tetrahydro-1H-benzo[b]azepine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260701 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS17422-54-7
  • Purity/Analytical Methods: >99.0%
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17422-54-7 / 8-nitro-2,3,4,5-tetrahydro-1H-1-benzazepine

Standard CAS: 17422-54-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17422-54-7
Multi CAS
No
Molecular Formula
C10H12N2O2
Molecular Weight
192.210000
Exact Mass
192.089878
SMILES
C1CCNC2=C(C1)C=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H12N2O2/c13-12(14)9-5-4-8-3-1-2-6-11-10(8)7-9/h4-5,7,11H,1-3,6H2
InChIKey
PVXOIYWWBOZBCJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.52
TPSA
55.17

LogP / Solubility

WLOGP
2.34
MLOGP
2.06
XLogP3
2.6
Consensus LogP
2.33
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
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)
-2.23

Drug-likeness / Medicinal Chemistry

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

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