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CAS 111043-08-4 Thieno[2,3-c]pyridine-2-carboxylic acid, 3-methyl-, methyl ester (9CI) molecular structure lightbox
CAS RN: 111043-08-4

Thieno[2,3-c]pyridine-2-carboxylic acid, 3-methyl-, methyl ester (9CI)

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  • Product code: starshine_CAS111043-08-4
  • Purity/Analytical Methods: >99.0%
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111043-08-4 / methyl 3-methylthieno[2,3-c]pyridine-2-carboxylate

METHYL 3-METHYLTHIENO[2,3-C]PYRIDINE-2-CARBOXYLATE | DTXSID50549611 | Methyl 3-methylthieno(2,3-c)pyridine-2-carboxylate

Standard CAS: 111043-08-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
111043-08-4
Multi CAS
No
Molecular Formula
C10H9NO2S
Molecular Weight
207.250000
Exact Mass
207.035400
SMILES
CC1=C(SC2=C1C=CN=C2)C(=O)OC
InChI
InChI=1S/C10H9NO2S/c1-6-7-3-4-11-5-8(7)14-9(6)10(12)13-2/h3-5H,1-2H3
InChIKey
KFXGWCKBBSUSCY-UHFFFAOYSA-N
Synonyms
METHYL 3-METHYLTHIENO[2,3-C]PYRIDINE-2-CARBOXYLATE DTXSID50549611 Methyl 3-methylthieno(2,3-c)pyridine-2-carboxylate RefChem:355127 DTXCID20500395

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
55.7
TPSA
39.19

LogP / Solubility

WLOGP
2.39
MLOGP
2.11
XLogP3
2.4
Consensus LogP
2.3
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
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)
-2.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
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] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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