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CAS 94219-58-6 (1-AMINOOCTYL)PHOSPHONIC ACID molecular structure lightbox
CAS RN: 94219-58-6

(1-AMINOOCTYL)PHOSPHONIC ACID

  • Product code: SSC-208817
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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 94219-58-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

94219-58-6 / 1-aminooctylphosphonic acid

Standard CAS: 94219-58-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
94219-58-6
Multi CAS
No
Molecular Formula
C8H20NO3P
Molecular Weight
209.220000
Exact Mass
209.118081
InChI
InChI=1S/C8H20NO3P/c1-2-3-4-5-6-7-8(9)13(10,11)12/h8H,2-7,9H2,1H3,(H2,10,11,12)
InChIKey
YRCIJTKAYRSRQF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
3
Molar refractivity
53.4
TPSA
83.55

LogP / Solubility

WLOGP
1.81
MLOGP
1.59
XLogP3
-1.2
Consensus LogP
0.73
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.36
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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