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CAS 1956-10-1 4-NITROPHENYL CAPRYLATE molecular structure lightbox
CAS RN: 1956-10-1

4-NITROPHENYL CAPRYLATE

  • Product code: SSC-092336
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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: 5g
  • 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 1956-10-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Shanghai Inquiry

1956-10-1 / (4-nitrophenyl) octanoate

Standard CAS: 1956-10-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1956-10-1
Multi CAS
No
Molecular Formula
C14H19NO4
Molecular Weight
265.300000
Exact Mass
265.131408
SMILES
CCCCCCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C14H19NO4/c1-2-3-4-5-6-7-14(16)19-13-10-8-12(9-11-13)15(17)18/h8-11H,2-7H2,1H3
InChIKey
GGIDEJQGAZSTES-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
72.11
TPSA
69.44

LogP / Solubility

WLOGP
3.86
MLOGP
3.41
XLogP3
4.5
Consensus LogP
3.92
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.6

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501

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