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CAS 67521-49-7 2-{4-[({2-[(tert-butoxycarbonyl)amino]acetyl}oxy)methyl]phenyl}acetic acid molecular structure lightbox
CAS RN: 67521-49-7

2-{4-[({2-[(tert-butoxycarbonyl)amino]acetyl}oxy)methyl]phenyl}acetic acid

  • Product code: SSC-177225
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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 67521-49-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

67521-49-7 / 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]acetic acid

Standard CAS: 67521-49-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
67521-49-7
Multi CAS
No
Molecular Formula
C16H21NO6
Molecular Weight
323.340000
Exact Mass
323.136887
InChI
InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-9-14(20)22-10-12-6-4-11(5-7-12)8-13(18)19/h4-7H,8-10H2,1-3H3,(H,17,21)(H,18,19)
InChIKey
WFHPWQWRAUQUHT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
81.81
TPSA
101.93

LogP / Solubility

WLOGP
1.88
MLOGP
1.67
XLogP3
1.8
Consensus LogP
1.78
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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