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CAS 101667-98-5 ETHYL 4-CHLORO-5-METHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXYLATE molecular structure lightbox
CAS RN: 101667-98-5

ETHYL 4-CHLORO-5-METHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXYLATE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250623 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS101667-98-5
  • Purity/Analytical Methods: >99.0%
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101667-98-5 / ethyl 4-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate | Thieno[2,3-d]pyrimidine-6-carboxylic acid, 4-chloro-5-methyl-, ethyl ester | DTXSID80366530

Standard CAS: 101667-98-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
101667-98-5
Multi CAS
No
Molecular Formula
C10H9ClN2O2S
Molecular Weight
256.710000
Exact Mass
256.007326
SMILES
CCOC(=O)C1=C(C2=C(S1)N=CN=C2Cl)C
InChI
InChI=1S/C10H9ClN2O2S/c1-3-15-10(14)7-5(2)6-8(11)12-4-13-9(6)16-7/h4H,3H2,1-2H3
InChIKey
FIIBPXMYXHXUPI-UHFFFAOYSA-N
Synonyms
ethyl 4-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate Thieno[2,3-d]pyrimidine-6-carboxylic acid, 4-chloro-5-methyl-, ethyl ester DTXSID80366530 ethyl 4-chloro-5-methylthieno(2,3-d)pyrimidine-6-carboxylate Thieno(2,3-d)pyrimidine-6-carboxylic acid, 4-chloro-5-methyl-, ethyl ester

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
63.12
TPSA
52.08

LogP / Solubility

WLOGP
2.83
MLOGP
2.5
XLogP3
3.4
Consensus LogP
2.91
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28

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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