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CAS 113259-81-7 5-Morpholino-2-nitrobenzaldehyde molecular structure lightbox
CAS RN: 113259-81-7

5-Morpholino-2-nitrobenzaldehyde

  • Product code: SSC-013409
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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: 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 113259-81-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

113259-81-7 / 5-morpholin-4-yl-2-nitrobenzaldehyde

5-morpholino-2-nitrobenzaldehyde | 5-morpholin-4-yl-2-nitrobenzaldehyde | MFCD05148751

Standard CAS: 113259-81-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
113259-81-7
Multi CAS
No
Molecular Formula
C11H12N2O4
Molecular Weight
236.220000
Exact Mass
236.079707
SMILES
C1COCCN1C2=CC(=C(C=C2)[N+](=O)[O-])C=O
InChI
InChI=1S/C11H12N2O4/c14-8-9-7-10(1-2-11(9)13(15)16)12-3-5-17-6-4-12/h1-2,7-8H,3-6H2
InChIKey
KDPBSDXZXZCLNA-UHFFFAOYSA-N
Synonyms
5-morpholino-2-nitrobenzaldehyde 5-morpholin-4-yl-2-nitrobenzaldehyde MFCD05148751 5-morpholin-4-yl-2-nitro-benzaldehyde 5-(4-Morpholinyl)-2-nitrobenzaldehyde

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
61.52
TPSA
72.68

LogP / Solubility

WLOGP
1.24
MLOGP
1.1
XLogP3
1
Consensus LogP
1.11
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
Class (SILICOS-IT)
Moderately 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)
-3.28

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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