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CAS 117850-52-9 7-(Diethylamino)-3-(2-thienyl)coumarin molecular structure lightbox
CAS RN: 117850-52-9

7-(Diethylamino)-3-(2-thienyl)coumarin

Product Availability

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260206 200mg / 1g Confirm by inquiry Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250519 1g In stock Shanghai Inquiry
Batchno.20251117 250mg In stock Shanghai Inquiry
Batchno.20250328 5g In stock Shanghai Inquiry
  • Product code: SSC-017675
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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: ≥98%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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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 117850-52-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Hong Kong Inquiry

117850-52-9 / 7-(diethylamino)-3-thiophen-2-ylchromen-2-one

(2,4-dimethylphenyl)(isocyano)methyl 4-methylphenyl sulfone | 1-[ISOCYANO-(TOLUENE-4-SULFONYL)-METHYL]-2,4-DIMETHYL-BENZENE | MFCD07390284

Standard CAS: 117850-52-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
117850-52-9
Multi CAS
Yes
Molecular Formula
C17H17NO2S
Molecular Weight
299.400000
Exact Mass
299.098000
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=CC=CS3
InChI
InChI=1S/C17H17NO2S/c1-3-18(4-2)13-8-7-12-10-14(16-6-5-9-21-16)17(19)20-15(12)11-13/h5-11H,3-4H2,1-2H3
InChIKey
ALJRTBKJTPXLCD-UHFFFAOYSA-N
Synonyms
(2,4-dimethylphenyl)(isocyano)methyl 4-methylphenyl sulfone 1-[ISOCYANO-(TOLUENE-4-SULFONYL)-METHYL]-2,4-DIMETHYL-BENZENE MFCD07390284 1-[isocyano-(4-methylphenyl)sulfonylmethyl]-2,4-dimethylbenzene 1-(Isocyano(tosyl)methyl)-2,4-dimethylbenzene

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.24
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
89.36
TPSA
33.45

LogP / Solubility

WLOGP
4.37
MLOGP
3.86
XLogP3
4.1
Consensus LogP
4.11
Log S (ESOL)
-4.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.71
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.45

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
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501

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