[email protected]
CAS 113869-06-0 Coumarin 504T molecular structure lightbox
CAS RN: 113869-06-0

Coumarin 504T

Product Availability

Choose a grade to view its available package options.

2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250913 100mg Out of stock Inquiry
Batchno.20251207 200mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-013857
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: 1g
  • Available purity: ＞97%
  • 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 113869-06-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

113869-06-0 / ethyl 10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate

Coumarin 314T | Coumarin 504T | Ethyl 1,1,7,7-tetramethyl-11-oxo-2,3,5,6,7,11-hexahydro-1H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylate

Standard CAS: 113869-06-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
113869-06-0
Multi CAS
No
Molecular Formula
C22H27NO4
Molecular Weight
369.500000
Exact Mass
369.194008
SMILES
CCOC(=O)C1=CC2=CC3=C4C(=C2OC1=O)C(CCN4CCC3(C)C)(C)C
InChI
InChI=1S/C22H27NO4/c1-6-26-19(24)14-11-13-12-15-17-16(18(13)27-20(14)25)22(4,5)8-10-23(17)9-7-21(15,2)3/h11-12H,6-10H2,1-5H3
InChIKey
VQQDHBUBOPTRBY-UHFFFAOYSA-N
Synonyms
Coumarin 314T Coumarin 504T Ethyl 1,1,7,7-tetramethyl-11-oxo-2,3,5,6,7,11-hexahydro-1H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylate ST50307358 MFCD00144013

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
10
Fraction Csp3
0.55
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
105.94
TPSA
59.75

LogP / Solubility

WLOGP
4.14
MLOGP
3.66
XLogP3
5
Consensus LogP
4.27
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.74
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Customers Also Viewed

Get In Touch

Contact Us