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CAS 113269-06-0 4-FLUORO-5-NITROBENZENE-1,2-DIAMINE molecular structure lightbox
CAS RN: 113269-06-0

4-FLUORO-5-NITROBENZENE-1,2-DIAMINE

  • Product code: SSC-013424
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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 113269-06-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

113269-06-0 / 4-fluoro-5-nitrobenzene-1,2-diamine

4-fluoro-5-nitrobenzene-1,2-diamine | DTXSID00396354 | RefChem:292849

Standard CAS: 113269-06-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
113269-06-0
Multi CAS
No
Molecular Formula
C6H6FN3O2
Molecular Weight
171.130000
Exact Mass
171.044405
SMILES
C1=C(C(=CC(=C1[N+](=O)[O-])F)N)N
InChI
InChI=1S/C6H6FN3O2/c7-3-1-4(8)5(9)2-6(3)10(11)12/h1-2H,8-9H2
InChIKey
QZNALIMEKAACKP-UHFFFAOYSA-N
Synonyms
4-fluoro-5-nitrobenzene-1,2-diamine DTXSID00396354 RefChem:292849 DTXCID30347213 895-824-8

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
41.88
TPSA
95.18

LogP / Solubility

WLOGP
0.9
MLOGP
0.79
XLogP3
0.5
Consensus LogP
0.73
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-1.61
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.64
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)
-3.13

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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