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CAS 957023-35-7 3-(3,4-DIHYDRO-2H-1,5-BENZODIOXEPIN-7-YL)-1-METHYL-1H-PYRAZOLE-4-CARBALDEHYDE molecular structure lightbox
CAS RN: 957023-35-7

3-(3,4-DIHYDRO-2H-1,5-BENZODIOXEPIN-7-YL)-1-METHYL-1H-PYRAZOLE-4-CARBALDEHYDE

  • Product code: SSC-211268
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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
  • 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 957023-35-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

957023-35-7 / 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbaldehyde

Standard CAS: 957023-35-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
957023-35-7
Multi CAS
No
Molecular Formula
C14H14N2O3
Molecular Weight
258.270000
Exact Mass
258.100442
InChI
InChI=1S/C14H14N2O3/c1-16-8-11(9-17)14(15-16)10-3-4-12-13(7-10)19-6-2-5-18-12/h3-4,7-9H,2,5-6H2,1H3
InChIKey
IAIWVFLYNWXZRG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
69.64
TPSA
53.35

LogP / Solubility

WLOGP
2.06
MLOGP
1.82
XLogP3
1.4
Consensus LogP
1.76
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
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)
-2.83

Drug-likeness / Medicinal Chemistry

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

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