[email protected]
CAS 17302-61-3 2,5-Cyclohexadiene-1,4-dione, 2-Methyl-5-(1-Methylethyl)-, 1-oxiMe molecular structure lightbox
CAS RN: 17302-61-3

2,5-Cyclohexadiene-1,4-dione, 2-Methyl-5-(1-Methylethyl)-, 1-oxiMe

Product Availability

Choose a grade to view its available package options.

4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250722 5mg / 10mg Out of stock 5-7 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250107 100mg In stock Shanghai Inquiry
Batchno.20250907 1g In stock Shanghai Inquiry
Batchno.20250914 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS17302-61-3
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

17302-61-3 / 5-methyl-4-nitroso-2-propan-2-ylphenol

Standard CAS: 17302-61-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17302-61-3
Multi CAS
No
Molecular Formula
C10H13NO2
Molecular Weight
179.220000
Exact Mass
179.094629
SMILES
CC1=CC(=C(C=C1N=O)C(C)C)O
InChI
InChI=1S/C10H13NO2/c1-6(2)8-5-9(11-13)7(3)4-10(8)12/h4-6,12H,1-3H3
InChIKey
YQVCMSSJMLGWAM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.39
TPSA
49.66

LogP / Solubility

WLOGP
3.22
MLOGP
2.83
XLogP3
2.7
Consensus LogP
2.92
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly 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)
-1.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us