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CAS 106850-18-4 Methyl 4,5-diamino-2-thiophenecarboxylate molecular structure lightbox
CAS RN: 106850-18-4

Methyl 4,5-diamino-2-thiophenecarboxylate

  • Product code: SSC-008344
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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 106850-18-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

106850-18-4 / methyl 4,5-diaminothiophene-2-carboxylate

methyl 4,5-diaminothiophene-2-carboxylate | METHYL 4,5-DIAMINO-2-THIOPHENECARBOXYLATE | 2-Thiophenecarboxylic acid, 4,5-diamino-, methyl ester

Standard CAS: 106850-18-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
106850-18-4
Multi CAS
Yes
Molecular Formula
C6H8N2O2S
Molecular Weight
172.210000
Exact Mass
172.030649
SMILES
COC(=O)C1=CC(=C(S1)N)N
InChI
InChI=1S/C6H8N2O2S/c1-10-6(9)4-2-3(7)5(8)11-4/h2H,7-8H2,1H3
InChIKey
AJDXQZNWZYJVIO-UHFFFAOYSA-N
Synonyms
methyl 4,5-diaminothiophene-2-carboxylate METHYL 4,5-DIAMINO-2-THIOPHENECARBOXYLATE 2-Thiophenecarboxylic acid, 4,5-diamino-, methyl ester MFCD11042338 DTXSID50700967

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
44.48
TPSA
78.34

LogP / Solubility

WLOGP
0.7
MLOGP
0.61
XLogP3
0.8
Consensus LogP
0.7
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-1.48
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.48
Class (SILICOS-IT)
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)
-3.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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