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CAS 57552-95-1 5H-1,4-Diazepin-5-one, 1,2,3,4-tetrahydro-7-phenyl- molecular structure lightbox
CAS RN: 57552-95-1

5H-1,4-Diazepin-5-one, 1,2,3,4-tetrahydro-7-phenyl-

  • Product code: starshine_CAS57552-95-1
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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 57552-95-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g 95%+ 0 Out of Stock Shanghai Inquiry

57552-95-1 / 7-phenyl-1,2,3,4-tetrahydro-1,4-diazepin-5-one

Standard CAS: 57552-95-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
57552-95-1
Multi CAS
No
Molecular Formula
C11H12N2O
Molecular Weight
188.230000
Exact Mass
188.094963
InChI
InChI=1S/C11H12N2O/c14-11-8-10(12-6-7-13-11)9-4-2-1-3-5-9/h1-5,8,12H,6-7H2,(H,13,14)
InChIKey
QTBKTEDAGWNUEX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.43
TPSA
41.13

LogP / Solubility

WLOGP
0.75
MLOGP
0.66
XLogP3
1.2
Consensus LogP
0.87
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.62
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)
-3.34

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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