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CAS 117642-16-7 2-AMINO-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 117642-16-7

2-AMINO-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID ETHYL ESTER

Product Availability

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251203 100mg In stock Inquiry
Batchno.20251222 1g In stock Inquiry
Batchno.20250526 250mg In stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250527 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: SSC-017499
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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: ＞97%
  • 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 117642-16-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

117642-16-7 / ethyl 2-amino-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate

Ethyl 2-amino-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate | ETHYL 2-AMINO-4H,5H,7H-THIENO[2,3-C]PYRAN-3-CARBOXYLATE | 2-AMINO-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID ETHYL ESTER

Standard CAS: 117642-16-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117642-16-7
Multi CAS
No
Molecular Formula
C10H13NO3S
Molecular Weight
227.280000
Exact Mass
227.061614
SMILES
CCOC(=O)C1=C(SC2=C1CCOC2)N
InChI
InChI=1S/C10H13NO3S/c1-2-14-10(12)8-6-3-4-13-5-7(6)15-9(8)11/h2-5,11H2,1H3
InChIKey
RRKGPBYCHQFJEG-UHFFFAOYSA-N
Synonyms
Ethyl 2-amino-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate ETHYL 2-AMINO-4H,5H,7H-THIENO[2,3-C]PYRAN-3-CARBOXYLATE 2-AMINO-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID ETHYL ESTER Ethyl 2-amino-4,7-dihydro-5H-thieno[2,3-C]pyran-3-carboxylate MFCD05664038

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
58.05
TPSA
61.55

LogP / Solubility

WLOGP
1.58
MLOGP
1.39
XLogP3
1.7
Consensus LogP
1.56
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-2.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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