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CAS 62717-42-4 2-phenyl-4-azabicyclo[5.4.0]undeca-7,9,11-triene-9,10-diol molecular structure lightbox
CAS RN: 62717-42-4

2-phenyl-4-azabicyclo[5.4.0]undeca-7,9,11-triene-9,10-diol

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260309 10mg / 50mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-172016
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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: 0.25g
  • 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 62717-42-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

62717-42-4 / 5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

Standard CAS: 62717-42-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
62717-42-4
Multi CAS
Yes
Molecular Formula
C16H17NO2
Molecular Weight
255.310000
Exact Mass
255.125929
InChI
InChI=1S/C16H17NO2.ClH/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11;/h1-5,8-9,14,17-19H,6-7,10H2;1H
InChIKey
YEWHJCLOUYPAOH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
74.63
TPSA
52.49

LogP / Solubility

WLOGP
2.38
MLOGP
2.1
XLogP3
2.5
Consensus LogP
2.33
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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