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CAS 105219-75-8 (5,6-DIMETHYL-4-OXO-3,4-DIHYDRO-THIENO[2,3-D]PYRIMIDIN-2-YL)-ACETIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 105219-75-8

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

  • Product code: SSC-006938
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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 105219-75-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

105219-75-8 / methyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetate

methyl 2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}acetate | methyl 2-(5,6-dimethyl-4-oxo-3H,4H-thieno(2,3-d)pyrimidin-2-yl)acetate | RefChem:813538

Standard CAS: 105219-75-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
105219-75-8
Multi CAS
Yes
Molecular Formula
C11H12N2O3S
Molecular Weight
252.290000
Exact Mass
252.056863
SMILES
CC1=C(SC2=C1C(=O)NC(=N2)CC(=O)OC)C
InChI
InChI=1S/C11H12N2O3S/c1-5-6(2)17-11-9(5)10(15)12-7(13-11)4-8(14)16-3/h4H2,1-3H3,(H,12,13,15)
InChIKey
HAHGFZCGLMLOCV-UHFFFAOYSA-N
Synonyms
methyl 2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}acetate methyl 2-(5,6-dimethyl-4-oxo-3H,4H-thieno(2,3-d)pyrimidin-2-yl)acetate RefChem:813538 998-030-0 Methyl 2-(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)acetate

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
65.43
TPSA
72.05

LogP / Solubility

WLOGP
1.32
MLOGP
1.17
XLogP3
1.5
Consensus LogP
1.33
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
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)
-3.32

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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