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CAS 895577-21-6 4-(1-BOC-AMINO-ETHYL)-BENZOIC ACID molecular structure lightbox
CAS RN: 895577-21-6

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

  • Product code: SSC-201560
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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 895577-21-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

895577-21-6 / 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid

Standard CAS: 895577-21-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
895577-21-6
Multi CAS
Yes
Molecular Formula
C14H19NO4
Molecular Weight
265.300000
Exact Mass
265.131408
InChI
InChI=1S/C14H19NO4/c1-9(15-13(18)19-14(2,3)4)10-5-7-11(8-6-10)12(16)17/h5-9H,1-4H3,(H,15,18)(H,16,17)
InChIKey
OKRPFRUXMOYTDV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
71.19
TPSA
75.63

LogP / Solubility

WLOGP
2.97
MLOGP
2.62
XLogP3
2.4
Consensus LogP
2.66
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.23

Drug-likeness / Medicinal Chemistry

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

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