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CAS 725252-91-5 (3,4-DIMETHYL-PHENYLAMINO)-PHENYL-ACETIC ACID molecular structure lightbox
CAS RN: 725252-91-5

(3,4-DIMETHYL-PHENYLAMINO)-PHENYL-ACETIC ACID

  • Product code: SSC-182030
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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 725252-91-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

725252-91-5 / 2-(3,4-dimethylanilino)-2-phenylacetic acid

Standard CAS: 725252-91-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
725252-91-5
Multi CAS
No
Molecular Formula
C16H17NO2
Molecular Weight
255.310000
Exact Mass
255.125929
InChI
InChI=1S/C16H17NO2/c1-11-8-9-14(10-12(11)2)17-15(16(18)19)13-6-4-3-5-7-13/h3-10,15,17H,1-2H3,(H,18,19)
InChIKey
GNWPCRABGHIXGH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
76.36
TPSA
49.33

LogP / Solubility

WLOGP
3.54
MLOGP
3.12
XLogP3
3.9
Consensus LogP
3.52
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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