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CAS 135-20-6 Cupferron molecular structure lightbox
CAS RN: 135-20-6

Cupferron

Product Availability

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2 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250706 100ml / 250ml / 1L Confirm by inquiry Shandong Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260205 25g / 100g / 500g / 2.5kg / 10kg Confirm by inquiry Shanghai, Shandong, Guangdong, Hebei Inquiry
  • Product code: ICTC0646
  • Purity/Analytical Methods: >98.0%(HPLC)
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135-20-6 / azanium N-oxido-N-phenylnitrous amide

Standard CAS: 135-20-6 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
135-20-6
Multi CAS
No
Molecular Formula
C6H9N3O2
Molecular Weight
155.150000
Exact Mass
155.069477
SMILES
C1=CC=C(C=C1)N(N=O)[O-].[NH4+]
InChI
InChI=1S/C6H5N2O2.H3N/c9-7-8(10)6-4-2-1-3-5-6;/h1-5H;1H3/q-1;/p+1
InChIKey
GDEBSAWXIHEMNF-UHFFFAOYSA-O

Physical Properties

Melting Point
325 to 327 °F (NTP, 1992) 163.5 °C
Physical Description
Cupferron appears as light yellow or cream-colored crystals or a brown crystalline solid. As a reagent in the separation of copper and iron. Creamy-white solid; [HSDB] Light yellow, cream-colored, or brown solid; Hygroscopic; [CAMEO] Pale yellow, odorless crystalline solid
Appearance
Crystals Creamy-white crystals
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should keep this material in a tightly closed container under an inert atmosphere, and store it at refrigerated temperatures. (NTP, 1992)

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.07
TPSA
92.23

LogP / Solubility

WLOGP
2.05
MLOGP
1.8
XLogP3
2.05
Consensus LogP
1.97
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
Class (SILICOS-IT)
Moderately 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)
-2.21

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)
Acute Toxic Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (98%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (86%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H351 (94%): Suspected of causing cancer [Warning Carcinogenicity]
Precautionary Statement Codes
P203, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 P203, P280, P318, P405, and P501 P203, P260, P264, P270, P280, P301+P316, P318, P319, P321, P330, P405, and P501

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