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CAS 1369862-03-2 DBCO intermidate 3 molecular structure lightbox
CAS RN: 1369862-03-2

DBCO intermidate 3

  • Product code: SSC-046430
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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: 0.1g, 0.25g, 1g, 5g
  • 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 1369862-03-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Shanghai Inquiry
0.25g >95% 0 Out of Stock Shenzhen Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry
5g >95% 0 Out of Stock Beijing Inquiry

1369862-03-2 / 2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yne

Standard CAS: 1369862-03-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1369862-03-2
Multi CAS
No
Molecular Formula
C15H11N
Molecular Weight
205.250000
Exact Mass
205.089149
SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1
InChI
InChI=1S/C15H11N/c1-2-7-14-11-16-15-8-4-3-6-13(15)10-9-12(14)5-1/h1-8,16H,11H2
InChIKey
ZTSQAEKXARSKNC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.07
H-bond acceptors
1
H-bond donors
1
Molar refractivity
66.19
TPSA
12.03

LogP / Solubility

WLOGP
3.01
MLOGP
2.65
XLogP3
3
Consensus LogP
2.89
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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