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CAS 890091-58-4 2-morpholin-4-yl-3-nitrobenzoic acid molecular structure lightbox
CAS RN: 890091-58-4

2-morpholin-4-yl-3-nitrobenzoic acid

  • Product code: SSC-200843
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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: ＞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 890091-58-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

890091-58-4 / 2-morpholin-4-yl-3-nitrobenzoic acid

Standard CAS: 890091-58-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
890091-58-4
Multi CAS
No
Molecular Formula
C11H12N2O5
Molecular Weight
252.220000
Exact Mass
252.074621
InChI
InChI=1S/C11H12N2O5/c14-11(15)8-2-1-3-9(13(16)17)10(8)12-4-6-18-7-5-12/h1-3H,4-7H2,(H,14,15)
InChIKey
HMDGHIWDEAZTDZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
63.09
TPSA
92.91

LogP / Solubility

WLOGP
1.13
MLOGP
1
XLogP3
1
Consensus LogP
1.04
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.46

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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