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CAS 28357-95-1 4-(1-AMINO-ETHYL)-BENZOIC ACID molecular structure lightbox
CAS RN: 28357-95-1

4-(1-AMINO-ETHYL)-BENZOIC ACID

  • Product code: SSC-129478
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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: ≥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 28357-95-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

28357-95-1 / 4-(1-aminoethyl)benzoic acid

Standard CAS: 28357-95-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
28357-95-1
Multi CAS
Yes
Molecular Formula
C9H11NO2
Molecular Weight
165.190000
Exact Mass
165.078979
InChI
InChI=1S/C9H11NO2/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-6H,10H2,1H3,(H,11,12)
InChIKey
NDMBVGSUFFPAFE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
46
TPSA
63.32

LogP / Solubility

WLOGP
1.4
MLOGP
1.23
XLogP3
-1.1
Consensus LogP
0.51
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.14
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

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

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