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CAS 1001671-72-2 Potassium (Phthalimidomethyl)trifluoroborate molecular structure lightbox
CAS RN: 1001671-72-2

Potassium (Phthalimidomethyl)trifluoroborate

  • Product code: SSC-000570
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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 1001671-72-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1001671-72-2 / potassium (1,3-dioxoisoindol-2-yl)methyl-trifluoroboranuide

Potassium (Phthalimidomethyl)trifluoroborate | RefChem:867466 | 834-841-7

Standard CAS: 1001671-72-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1001671-72-2
Multi CAS
No
Molecular Formula
C9H6BF3KNO2
Molecular Weight
267.060000
Exact Mass
267.008075
SMILES
[B-](CN1C(=O)C2=CC=CC=C2C1=O)(F)(F)F.[K+]
InChI
InChI=1S/C9H6BF3NO2.K/c11-10(12,13)5-14-8(15)6-3-1-2-4-7(6)9(14)16;/h1-4H,5H2;/q-1;+1
InChIKey
WDVWKFFRDCGKDS-UHFFFAOYSA-N
Synonyms
Potassium (Phthalimidomethyl)trifluoroborate RefChem:867466 834-841-7 Potassium ((1,3-dioxoisoindolin-2-yl)methyl)trifluoroborate MFCD19000584

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
50.89
TPSA
37.38

LogP / Solubility

WLOGP
-1.33
MLOGP
-1.16
XLogP3
-1.33
Consensus LogP
-1.27
Log S (ESOL)
-0.79
Class (ESOL)
Very soluble
Log S (Ali)
-0.79
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.53
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-5.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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