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CAS 108354-76-3 TERT-BUTYL2-AMINO-4,5-DIMETHYLTHIOPHENE-3-CARBOXYLA molecular structure lightbox
CAS RN: 108354-76-3

TERT-BUTYL2-AMINO-4,5-DIMETHYLTHIOPHENE-3-CARBOXYLA

  • Product code: SSC-009747
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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 108354-76-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

108354-76-3 / tert-butyl 2-amino-4,5-dimethylthiophene-3-carboxylate

tert-butyl 2-amino-4,5-dimethylthiophene-3-carboxylate | TERT-BUTYL2-AMINO-4,5-DIMETHYLTHIOPHENE-3-CARBOXYLA | MFCD03086226

Standard CAS: 108354-76-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
108354-76-3
Multi CAS
No
Molecular Formula
C11H17NO2S
Molecular Weight
227.330000
Exact Mass
227.098000
SMILES
CC1=C(SC(=C1C(=O)OC(C)(C)C)N)C
InChI
InChI=1S/C11H17NO2S/c1-6-7(2)15-9(12)8(6)10(13)14-11(3,4)5/h12H2,1-5H3
InChIKey
WETGDVFITDZHRC-UHFFFAOYSA-N
Synonyms
tert-butyl 2-amino-4,5-dimethylthiophene-3-carboxylate TERT-BUTYL2-AMINO-4,5-DIMETHYLTHIOPHENE-3-CARBOXYLA MFCD03086226 SCHEMBL10633454 DTXSID70443440

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.55
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
63.37
TPSA
52.32

LogP / Solubility

WLOGP
2.9
MLOGP
2.56
XLogP3
3.4
Consensus LogP
2.95
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
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)
-2.05

Drug-likeness / Medicinal Chemistry

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

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