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CAS 956-75-2 4-Nitrophenyl Hexanoate molecular structure lightbox
CAS RN: 956-75-2

4-Nitrophenyl Hexanoate

  • Product code: SSC-211071
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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: 10g
  • Available purity: ≥97%
  • 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 956-75-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥97% 0 Out of Stock Beijing Inquiry

956-75-2 / (4-nitrophenyl) hexanoate

Standard CAS: 956-75-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
956-75-2
Multi CAS
Yes
Molecular Formula
C12H15NO4
Molecular Weight
237.250000
Exact Mass
237.100108
InChI
InChI=1S/C12H15NO4/c1-2-3-4-5-12(14)17-11-8-6-10(7-9-11)13(15)16/h6-9H,2-5H2,1H3
InChIKey
OLRXUEYZKCCEKK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
62.87
TPSA
69.44

LogP / Solubility

WLOGP
3.08
MLOGP
2.72
XLogP3
3.4
Consensus LogP
3.07
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly 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)
-1.98

Drug-likeness / Medicinal Chemistry

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

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