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CAS 4727-29-1 PHTHALANILLIC ACID molecular structure lightbox
CAS RN: 4727-29-1

PHTHALANILLIC ACID

  • Product code: SSC-154183
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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 4727-29-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

4727-29-1 / 2-(phenylcarbamoyl)benzoic acid

Standard CAS: 4727-29-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4727-29-1
Multi CAS
Yes
Molecular Formula
C14H11NO3
Molecular Weight
241.240000
Exact Mass
241.073893
InChI
InChI=1S/C14H11NO3/c16-13(15-10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(17)18/h1-9H,(H,15,16)(H,17,18)
InChIKey
DSUPUOGOCIFZBG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
67.8
TPSA
66.4

LogP / Solubility

WLOGP
2.64
MLOGP
2.33
XLogP3
2.6
Consensus LogP
2.52
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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