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CAS 453557-73-8 3-N-BOC-3-(4-ISOPROPYLPHENYL)PROPIONIC ACID molecular structure lightbox
CAS RN: 453557-73-8

3-N-BOC-3-(4-ISOPROPYLPHENYL)PROPIONIC ACID

  • Product code: SSC-153104
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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 453557-73-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

453557-73-8 / 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoic acid

Standard CAS: 453557-73-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
453557-73-8
Multi CAS
Yes
Molecular Formula
C17H25NO4
Molecular Weight
307.400000
Exact Mass
307.178358
InChI
InChI=1S/C17H25NO4/c1-11(2)12-6-8-13(9-7-12)14(10-15(19)20)18-16(21)22-17(3,4)5/h6-9,11,14H,10H2,1-5H3,(H,18,21)(H,19,20)
InChIKey
ZLUXRQGEUCGUFS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
84.89
TPSA
75.63

LogP / Solubility

WLOGP
3.85
MLOGP
3.4
XLogP3
3.1
Consensus LogP
3.45
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.45
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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