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CAS 220896-99-1 5-Phenyl-[1,4]Diazepane molecular structure lightbox
CAS RN: 220896-99-1

5-Phenyl-[1,4]Diazepane

  • Product code: starshine_CAS220896-99-1
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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 220896-99-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g 95%+ 0 Out of Stock Shenzhen Inquiry

220896-99-1 / 5-phenyl-1,4-diazepane

Standard CAS: 220896-99-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220896-99-1
Multi CAS
No
Molecular Formula
C11H16N2
Molecular Weight
176.260000
Exact Mass
176.131349
SMILES
C1CNCCNC1C2=CC=CC=C2
InChI
InChI=1S/C11H16N2/c1-2-4-10(5-3-1)11-6-7-12-8-9-13-11/h1-5,11-13H,6-9H2
InChIKey
QCAAXQQWOQRRIO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
54.67
TPSA
24.06

LogP / Solubility

WLOGP
1.31
MLOGP
1.15
XLogP3
1
Consensus LogP
1.15
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
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)
-2.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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