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CAS 111042-91-2 Thieno[2,3-c]pyridine-2-carboxylic acid, 3-amino-, methyl ester (9CI) molecular structure lightbox
CAS RN: 111042-91-2

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

  • Product code: SSC-011923
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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 111042-91-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

111042-91-2 / methyl 3-aminothieno[2,3-c]pyridine-2-carboxylate

methyl 3-aminothieno[2,3-c]pyridine-2-carboxylate | Methyl 3-aminothieno(2,3-c)pyridine-2-carboxylate | RefChem:354867

Standard CAS: 111042-91-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
111042-91-2
Multi CAS
No
Molecular Formula
C9H8N2O2S
Molecular Weight
208.240000
Exact Mass
208.030649
SMILES
COC(=O)C1=C(C2=C(S1)C=NC=C2)N
InChI
InChI=1S/C9H8N2O2S/c1-13-9(12)8-7(10)5-2-3-11-4-6(5)14-8/h2-4H,10H2,1H3
InChIKey
VAAFWMASRDVMQF-UHFFFAOYSA-N
Synonyms
methyl 3-aminothieno[2,3-c]pyridine-2-carboxylate Methyl 3-aminothieno(2,3-c)pyridine-2-carboxylate RefChem:354867 MFCD04124001 Thieno[2,3-c]pyridine-2-carboxylic acid, 3-amino-, methyl ester (9CI)

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
55.37
TPSA
65.21

LogP / Solubility

WLOGP
1.67
MLOGP
1.47
XLogP3
1.9
Consensus LogP
1.68
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately 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)
-2.81

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] 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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