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CAS 683219-74-1 (+/-)-3-(BOC-AMINO)-4-(4-BIPHENYLYL) BUTYRIC ACID molecular structure lightbox
CAS RN: 683219-74-1

(+/-)-3-(BOC-AMINO)-4-(4-BIPHENYLYL) BUTYRIC ACID

  • Product code: SSC-178060
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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 683219-74-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

683219-74-1 / 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoic acid

Standard CAS: 683219-74-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
683219-74-1
Multi CAS
No
Molecular Formula
C21H25NO4
Molecular Weight
355.400000
Exact Mass
355.178358
InChI
InChI=1S/C21H25NO4/c1-21(2,3)26-20(25)22-18(14-19(23)24)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24)
InChIKey
SHRZMJHRBQEGBC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
100.99
TPSA
75.63

LogP / Solubility

WLOGP
4.26
MLOGP
3.77
XLogP3
4.1
Consensus LogP
4.04
Log S (ESOL)
-4.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.23
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
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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