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CAS 1391051-68-5 TXDRIMZKXCWKRC-UHFFFAOYSA-N molecular structure lightbox
CAS RN: 1391051-68-5

TXDRIMZKXCWKRC-UHFFFAOYSA-N

  • Product code: SSC-049252
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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: 0.1g
  • 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 1391051-68-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

1391051-68-5 / N,N-bis[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]nitrous amide

Standard CAS: 1391051-68-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1391051-68-5
Multi CAS
No
Molecular Formula
C22H24F2N2O5
Molecular Weight
434.400000
Exact Mass
434.165328
SMILES
C1CC2=C(C=CC(=C2)F)OC1C(CN(CC(C3CCC4=C(O3)C=CC(=C4)F)O)N=O)O
InChI
InChI=1S/C22H24F2N2O5/c23-15-3-7-19-13(9-15)1-5-21(30-19)17(27)11-26(25-29)12-18(28)22-6-2-14-10-16(24)4-8-20(14)31-22/h3-4,7-10,17-18,21-22,27-28H,1-2,5-6,11-12H2
InChIKey
TXDRIMZKXCWKRC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
107.66
TPSA
91.59

LogP / Solubility

WLOGP
2.76
MLOGP
2.45
XLogP3
3.4
Consensus LogP
2.87
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.61
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.41

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
5

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Warning
GHS Hazard Statements
H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity] H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]
Precautionary Statement Codes
P203, P280, P318, P405, and P501

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