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CAS 111042-89-8 METHYL 3-AMINOTHIENO[2,3-B]PYRIDINE-2-CARBOXYLATE molecular structure lightbox
CAS RN: 111042-89-8

METHYL 3-AMINOTHIENO[2,3-B]PYRIDINE-2-CARBOXYLATE

  • Product code: SSC-011921
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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: 25g
  • Available purity: ＞97%
  • 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 111042-89-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Hong Kong Inquiry

111042-89-8 / methyl 3-aminothieno[2,3-b]pyridine-2-carboxylate

methyl 3-aminothieno[2,3-b]pyridine-2-carboxylate | DTXSID20384874 | Methyl 3-aminothieno(2,3-b)pyridine-2-carboxylate

Standard CAS: 111042-89-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
111042-89-8
Multi CAS
No
Molecular Formula
C9H8N2O2S
Molecular Weight
208.240000
Exact Mass
208.030649
SMILES
COC(=O)C1=C(C2=C(S1)N=CC=C2)N
InChI
InChI=1S/C9H8N2O2S/c1-13-9(12)7-6(10)5-3-2-4-11-8(5)14-7/h2-4H,10H2,1H3
InChIKey
STCNNBXPNILVDE-UHFFFAOYSA-N
Synonyms
methyl 3-aminothieno[2,3-b]pyridine-2-carboxylate DTXSID20384874 Methyl 3-aminothieno(2,3-b)pyridine-2-carboxylate RefChem:1089401 DTXCID90335898

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
2.3
Consensus LogP
1.81
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] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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