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CAS 216574-71-9 methyl 2-amino-5-tert-butylthiophene-3-carboxylate molecular structure lightbox
CAS RN: 216574-71-9

methyl 2-amino-5-tert-butylthiophene-3-carboxylate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250417 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-103807
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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: ＞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 216574-71-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

216574-71-9 / methyl 2-amino-5-tert-butylthiophene-3-carboxylate

Standard CAS: 216574-71-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
216574-71-9
Multi CAS
No
Molecular Formula
C10H15NO2S
Molecular Weight
213.300000
Exact Mass
213.082350
SMILES
CC(C)(C)C1=CC(=C(S1)N)C(=O)OC
InChI
InChI=1S/C10H15NO2S/c1-10(2,3)7-5-6(8(11)14-7)9(12)13-4/h5H,11H2,1-4H3
InChIKey
FMRKIVIZYXHGAO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
58.77
TPSA
52.32

LogP / Solubility

WLOGP
2.41
MLOGP
2.13
XLogP3
3.4
Consensus LogP
2.65
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.17
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)
-2.31

Drug-likeness / Medicinal Chemistry

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

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