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CAS 64164-08-5 4-NITROANILINE-2,3,5,6-D4 molecular structure lightbox
CAS RN: 64164-08-5

4-NITROANILINE-2,3,5,6-D4

  • Product code: SSC-173926
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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 64164-08-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

64164-08-5 / 2,3,5,6-tetradeuterio-4-nitroaniline

Standard CAS: 64164-08-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
64164-08-5
Multi CAS
Yes
Molecular Formula
C6H6N2O2
Molecular Weight
142.150000
Exact Mass
142.068034
InChI
InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2/i1D,2D,3D,4D
InChIKey
TYMLOMAKGOJONV-RHQRLBAQSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
37.51
TPSA
69.16

LogP / Solubility

WLOGP
1.18
MLOGP
1.03
XLogP3
1.4
Consensus LogP
1.2
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-1.54
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.65
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

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

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