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CAS 234452-57-4 (1-{[(benzyloxy)carbonyl]amino}-3-phenylpropyl)phosphinic acid molecular structure lightbox
CAS RN: 234452-57-4

(1-{[(benzyloxy)carbonyl]amino}-3-phenylpropyl)phosphinic acid

  • Product code: SSC-113248
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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 234452-57-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

234452-57-4 / hydroxy-oxo-[3-phenyl-1-(phenylmethoxycarbonylamino)propyl]phosphanium

Standard CAS: 234452-57-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
234452-57-4
Multi CAS
No
Molecular Formula
C17H19NO4P+
Molecular Weight
332.310000
Exact Mass
332.105170
SMILES
C1=CC=C(C=C1)CCC(NC(=O)OCC2=CC=CC=C2)[P+](=O)O
InChI
InChI=1S/C17H18NO4P/c19-17(22-13-15-9-5-2-6-10-15)18-16(23(20)21)12-11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H-,18,19,20,21)/p+1
InChIKey
WGVRVKKOLVAFEO-UHFFFAOYSA-O

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
2
Molar refractivity
88.14
TPSA
75.63

LogP / Solubility

WLOGP
3.61
MLOGP
3.19
XLogP3
2.8
Consensus LogP
3.2
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.65
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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