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CAS 31951-12-9 3-nitro-4-tert-butylaniline molecular structure lightbox
CAS RN: 31951-12-9

3-nitro-4-tert-butylaniline

  • Product code: SSC-137409
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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: 5g
  • Available purity: ＞97%
  • 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 31951-12-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

31951-12-9 / 4-tert-butyl-3-nitroaniline

Standard CAS: 31951-12-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
31951-12-9
Multi CAS
No
Molecular Formula
C10H14N2O2
Molecular Weight
194.230000
Exact Mass
194.105528
InChI
InChI=1S/C10H14N2O2/c1-10(2,3)8-5-4-7(11)6-9(8)12(13)14/h4-6H,11H2,1-3H3
InChIKey
KGBIPCNLIXXUQA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.21
TPSA
69.16

LogP / Solubility

WLOGP
2.47
MLOGP
2.18
XLogP3
2.7
Consensus LogP
2.45
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly 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)
-2.15

Drug-likeness / Medicinal Chemistry

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

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