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CAS 2157-58-6 (NE)-N-(3,5,5-trimethyl-1-cyclohex-2-enylidene)hydroxylamine molecular structure lightbox
CAS RN: 2157-58-6

(NE)-N-(3,5,5-trimethyl-1-cyclohex-2-enylidene)hydroxylamine

  • Product code: SSC-103385
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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, 10g, 25g, 100g
  • Available purity: ≥97%
  • Inventory rows with stock: 7
  • 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 2157-58-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 5 In Stock Beijing Inquiry
0.25g ≥97% 5 In Stock Shenzhen Inquiry
1g ≥97% 5 In Stock Beijing Inquiry
5g ≥97% 5 In Stock Shanghai Inquiry
10g ≥97% 5 In Stock Shanghai Inquiry
25g ≥97% 5 In Stock Shanghai Inquiry
100g ≥97% 5 In Stock Hong Kong Inquiry

2157-58-6 / (NE)-N-(3,5,5-trimethylcyclohex-2-en-1-ylidene)hydroxylamine

Standard CAS: 2157-58-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2157-58-6
Multi CAS
No
Molecular Formula
C9H15NO
Molecular Weight
153.220000
Exact Mass
153.115364
SMILES
CC1=C/C(=N/O)/CC(C1)(C)C
InChI
InChI=1S/C9H15NO/c1-7-4-8(10-11)6-9(2,3)5-7/h4,11H,5-6H2,1-3H3
InChIKey
ZJOPWRYFFJYLHJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.67
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.99
TPSA
32.59

LogP / Solubility

WLOGP
2.58
MLOGP
2.27
XLogP3
1.9
Consensus LogP
2.25
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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)
-1.82

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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