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CAS 187601-84-9 8-methoxy-3,4-dihydro-1H-benzo[b]azepin-5(2H)-one molecular structure lightbox
CAS RN: 187601-84-9

8-methoxy-3,4-dihydro-1H-benzo[b]azepin-5(2H)-one

  • Product code: SSC-087187
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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 187601-84-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

187601-84-9 / 8-methoxy-1,2,3,4-tetrahydro-1-benzazepin-5-one

Standard CAS: 187601-84-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
187601-84-9
Multi CAS
No
Molecular Formula
C11H13NO2
Molecular Weight
191.230000
Exact Mass
191.094629
SMILES
COC1=CC2=C(C=C1)C(=O)CCCN2
InChI
InChI=1S/C11H13NO2/c1-14-8-4-5-9-10(7-8)12-6-2-3-11(9)13/h4-5,7,12H,2-3,6H2,1H3
InChIKey
NBPDETYCQWMPHP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.05
TPSA
38.33

LogP / Solubility

WLOGP
2.08
MLOGP
1.83
XLogP3
1.7
Consensus LogP
1.87
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-2.41

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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