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CAS 160098-96-4 SCH 58261 molecular structure lightbox
CAS RN: 160098-96-4

SCH 58261

  • Product code: SSC-068077
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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: ≥98%
  • 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 160098-96-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥98% 0 Out of Stock Beijing Inquiry

160098-96-4 / 4-(furan-2-yl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

Standard CAS: 160098-96-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
160098-96-4
Multi CAS
No
Molecular Formula
C18H15N7O
Molecular Weight
345.400000
Exact Mass
345.133808
SMILES
C1=CC=C(C=C1)CCN2C3=C(C=N2)C4=NC(=NN4C(=N3)N)C5=CC=CO5
InChI
InChI=1S/C18H15N7O/c19-18-22-16-13(11-20-24(16)9-8-12-5-2-1-3-6-12)17-21-15(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,22)
InChIKey
UTLPKQYUXOEJIL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
23
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
1
Molar refractivity
96.33
TPSA
100.06

LogP / Solubility

WLOGP
2.56
MLOGP
2.27
XLogP3
2.4
Consensus LogP
2.41
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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