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CAS 27237-21-4 3-(4-NITROPHENOXY)BENZOIC ACID molecular structure lightbox
CAS RN: 27237-21-4

3-(4-NITROPHENOXY)BENZOIC ACID

Product Availability

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250827 1g In stock Tianjin, Chengdu Inquiry
Batchno.20251217 250mg Out of stock Inquiry
Batchno.20251221 5g In stock Shenzhen Inquiry
  • Product code: SSC-126161
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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 27237-21-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

27237-21-4 / 3-(4-nitrophenoxy)benzoic acid

Standard CAS: 27237-21-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27237-21-4
Multi CAS
No
Molecular Formula
C13H9NO5
Molecular Weight
259.210000
Exact Mass
259.048072
SMILES
C1=CC(=CC(=C1)OC2=CC=C(C=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C13H9NO5/c15-13(16)9-2-1-3-12(8-9)19-11-6-4-10(5-7-11)14(17)18/h1-8H,(H,15,16)
InChIKey
RMCHRSGYGNEWJY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
66.57
TPSA
89.67

LogP / Solubility

WLOGP
3.09
MLOGP
2.72
XLogP3
3.7
Consensus LogP
3.17
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.39
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11

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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