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CAS 1127-29-3 2,2,4,4-tetramethylcyclobutane-1,3-dione dioxime molecular structure lightbox
CAS RN: 1127-29-3

2,2,4,4-tetramethylcyclobutane-1,3-dione dioxime

  • Product code: SSC-013041
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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 1127-29-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Hong Kong Inquiry
0.25g >95% 5 In Stock Shenzhen Inquiry
1g >95% 5 In Stock Shanghai Inquiry
5g >95% 5 In Stock Shenzhen Inquiry

1127-29-3 / N-(3-hydroxyimino-2,2,4,4-tetramethylcyclobutylidene)hydroxylamine

2,2,4,4-Tetramethylcyclobutane-1,3-dione dioxime | N-(3-hydroxyimino-2,2,4,4-tetramethylcyclobutylidene)hydroxylamine | NSC14431

Standard CAS: 1127-29-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1127-29-3
Multi CAS
Yes
Molecular Formula
C8H14N2O2
Molecular Weight
170.210000
Exact Mass
170.105528
SMILES
CC1(C(=NO)C(C1=NO)(C)C)C
InChI
InChI=1S/C8H14N2O2/c1-7(2)5(9-11)8(3,4)6(7)10-12/h11-12H,1-4H3
InChIKey
HVHSYOQZXWLFGF-UHFFFAOYSA-N
Synonyms
2,2,4,4-Tetramethylcyclobutane-1,3-dione dioxime N-(3-hydroxyimino-2,2,4,4-tetramethylcyclobutylidene)hydroxylamine NSC14431 2,2,4,4-tetramethylcyclobutane-1,3-dione oxime 2,2,4,4-Tetramethyl-1,3-cyclobutanedione dioxime

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.75
H-bond acceptors
4
H-bond donors
2
Molar refractivity
46.01
TPSA
65.18

LogP / Solubility

WLOGP
1.71
MLOGP
1.5
XLogP3
2.3
Consensus LogP
1.84
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
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)
-2.54

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
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501

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