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CAS 15987-50-5 4,5-DIHYDRO-1H-BENZO[D]AZEPIN-2(3H)-ONE molecular structure lightbox
CAS RN: 15987-50-5

4,5-DIHYDRO-1H-BENZO[D]AZEPIN-2(3H)-ONE

  • Product code: SSC-067852
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 15987-50-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

15987-50-5 / 1,2,3,5-tetrahydro-3-benzazepin-4-one

Standard CAS: 15987-50-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
15987-50-5
Multi CAS
No
Molecular Formula
C10H11NO
Molecular Weight
161.200000
Exact Mass
161.084064
SMILES
C1CNC(=O)CC2=CC=CC=C21
InChI
InChI=1S/C10H11NO/c12-10-7-9-4-2-1-3-8(9)5-6-11-10/h1-4H,5-7H2,(H,11,12)
InChIKey
GYIYVTGAOWHWRI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
46.86
TPSA
29.1

LogP / Solubility

WLOGP
0.9
MLOGP
0.79
XLogP3
1.2
Consensus LogP
0.96
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-1.53
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.46
Class (SILICOS-IT)
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)
-3.06

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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