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CAS 1026785-75-0 methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate molecular structure lightbox
CAS RN: 1026785-75-0

methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate

Product Availability

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3 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260209 1g Out of stock Inquiry
Batchno.20250126 250mg Out of stock Inquiry
Batchno.20251008 5g Out of stock Inquiry
  • Product code: SSC-003965
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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 1026785-75-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1026785-75-0 / methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate

Methyl 3-amino-5-(3,3-dimethylbut-1-yn-1-yl)thiophene-2-carboxylate | methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate | MFCD26392600

Standard CAS: 1026785-75-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1026785-75-0
Multi CAS
No
Molecular Formula
C12H15NO2S
Molecular Weight
237.320000
Exact Mass
237.082350
SMILES
CC(C)(C)C#CC1=CC(=C(S1)C(=O)OC)N
InChI
InChI=1S/C12H15NO2S/c1-12(2,3)6-5-8-7-9(13)10(16-8)11(14)15-4/h7H,13H2,1-4H3
InChIKey
MDDXNVPRRYHPMO-UHFFFAOYSA-N
Synonyms
Methyl 3-amino-5-(3,3-dimethylbut-1-yn-1-yl)thiophene-2-carboxylate methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate MFCD26392600 3-amino-5-(3,3-dimethyl-but-1-ynyl)-thiophene-2-carboxylic acid methyl ester SCHEMBL101448

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
66.4
TPSA
52.32

LogP / Solubility

WLOGP
2.51
MLOGP
2.22
XLogP3
3.8
Consensus LogP
2.84
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
Class (SILICOS-IT)
Poorly 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)
-2.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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