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CAS 32114-57-1 1,3-Benzenediamine, 2-nitro- molecular structure lightbox
CAS RN: 32114-57-1

1,3-Benzenediamine, 2-nitro-

  • Product code: SSC-137609
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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 32114-57-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

32114-57-1 / 2-nitrobenzene-1,3-diamine

Standard CAS: 32114-57-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
32114-57-1
Multi CAS
No
Molecular Formula
C6H7N3O2
Molecular Weight
153.140000
Exact Mass
153.053826
InChI
InChI=1S/C6H7N3O2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H,7-8H2
InChIKey
YYVUIHJUCYWJCG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
41.92
TPSA
95.18

LogP / Solubility

WLOGP
0.76
MLOGP
0.66
XLogP3
1.5
Consensus LogP
0.97
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-1.36
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.41
Class (SILICOS-IT)
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)
-3.12

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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