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CAS 105219-73-6 (5,6-DIMETHYL-4-OXO-3,4-DIHYDRO-THIENO[2,3-D]PYRIMIDIN-2-YL)-ACETIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 105219-73-6

(5,6-DIMETHYL-4-OXO-3,4-DIHYDRO-THIENO[2,3-D]PYRIMIDIN-2-YL)-ACETIC ACID ETHYL ESTER

  • Product code: SSC-006937
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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: ≥95%
  • 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 105219-73-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

105219-73-6 / ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetate

Ethyl 2-(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)acetate | (5,6-Dimethyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-yl)-acetic acid ethyl ester | ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetate

Standard CAS: 105219-73-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
105219-73-6
Multi CAS
Yes
Molecular Formula
C12H14N2O3S
Molecular Weight
266.320000
Exact Mass
266.072513
SMILES
CCOC(=O)CC1=NC2=C(C(=C(S2)C)C)C(=O)N1
InChI
InChI=1S/C12H14N2O3S/c1-4-17-9(15)5-8-13-11(16)10-6(2)7(3)18-12(10)14-8/h4-5H2,1-3H3,(H,13,14,16)
InChIKey
CJVDOLYFRBLIHP-UHFFFAOYSA-N
Synonyms
Ethyl 2-(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)acetate (5,6-Dimethyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-yl)-acetic acid ethyl ester ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetate ethyl 2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}acetate ETHYL 2-(5,6-DIMETHYL-4-OXO-3H,4H-THIENO[2,3-D]PYRIMIDIN-2-YL)ACETATE

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
70.05
TPSA
72.05

LogP / Solubility

WLOGP
1.71
MLOGP
1.51
XLogP3
1.9
Consensus LogP
1.71
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.13

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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