[email protected]
CAS 786726-99-6 1-(HYDROXYMETHYL)AZEPAN-2-ONE molecular structure lightbox
CAS RN: 786726-99-6

1-(HYDROXYMETHYL)AZEPAN-2-ONE

  • Product code: SSC-188027
GET A QUOTE
Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 786726-99-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

786726-99-6 / 1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid

Standard CAS: 786726-99-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
786726-99-6
Multi CAS
Yes
Molecular Formula
C12F3H9N2O2
Molecular Weight
270.210000
Exact Mass
270.061612
InChI
InChI=1S/C12H9F3N2O2/c1-7-3-2-4-8(5-7)17-10(12(13,14)15)9(6-16-17)11(18)19/h2-6H,1H3,(H,18,19)
InChIKey
IFDRKBOTQQUOKG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.26
TPSA
55.12

LogP / Solubility

WLOGP
2.9
MLOGP
2.56
XLogP3
2.7
Consensus LogP
2.72
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.31

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us