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CAS 91004-46-5 3-(3-Nitrophenoxy)propionic Acid molecular structure lightbox
CAS RN: 91004-46-5

3-(3-Nitrophenoxy)propionic Acid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260616 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-203787
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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: ≥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 91004-46-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

91004-46-5 / 3-(3-nitrophenoxy)propanoic acid

Standard CAS: 91004-46-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
91004-46-5
Multi CAS
No
Molecular Formula
C9H9NO5
Molecular Weight
211.170000
Exact Mass
211.048072
InChI
InChI=1S/C9H9NO5/c11-9(12)4-5-15-8-3-1-2-7(6-8)10(13)14/h1-3,6H,4-5H2,(H,11,12)
InChIKey
XNYOLXUXRGLEAH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
50.84
TPSA
89.67

LogP / Solubility

WLOGP
1.45
MLOGP
1.28
XLogP3
1.7
Consensus LogP
1.48
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.98

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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