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CAS 2107-85-9 5,6-Dimethoxy-2-nitroso-2,3-dihydro-1H-inden-1-one molecular structure lightbox
CAS RN: 2107-85-9

5,6-Dimethoxy-2-nitroso-2,3-dihydro-1H-inden-1-one

  • Product code: SSC-100419
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2107-85-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Shenzhen Inquiry
0.25g >95% 2 In Stock Shanghai Inquiry
1g >95% 2 In Stock Shenzhen Inquiry
5g >95% 2 In Stock Shanghai Inquiry

2107-85-9 / 2-hydroxyimino-5,6-dimethoxy-3H-inden-1-one

Standard CAS: 2107-85-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2107-85-9
Multi CAS
No
Molecular Formula
C11H11NO4
Molecular Weight
221.210000
Exact Mass
221.068808
SMILES
COC1=C(C=C2C(=C1)CC(=NO)C2=O)OC
InChI
InChI=1S/C11H11NO4/c1-15-9-4-6-3-8(12-14)11(13)7(6)5-10(9)16-2/h4-5,14H,3H2,1-2H3/b12-8+
InChIKey
AXBBGHFTZOZJHA-XYOKQWHBSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
56.8
TPSA
68.12

LogP / Solubility

WLOGP
1.27
MLOGP
1.12
XLogP3
1.7
Consensus LogP
1.36
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
Class (SILICOS-IT)
Moderately 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)
-3.17

Drug-likeness / Medicinal Chemistry

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

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