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CAS 308292-45-7 2-AMINO-6-METHYL-4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 308292-45-7

2-AMINO-6-METHYL-4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER

  • Product code: SSC-135915
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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: 5g
  • 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 308292-45-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

308292-45-7 / methyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Standard CAS: 308292-45-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
308292-45-7
Multi CAS
No
Molecular Formula
C11H15NO2S
Molecular Weight
225.310000
Exact Mass
225.082350
InChI
InChI=1S/C11H15NO2S/c1-6-3-4-7-8(5-6)15-10(12)9(7)11(13)14-2/h6H,3-5,12H2,1-2H3
InChIKey
YHYBWJHQHFHSSW-UHFFFAOYSA-N

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
61.26
TPSA
52.32

LogP / Solubility

WLOGP
2.24
MLOGP
1.98
XLogP3
3.3
Consensus LogP
2.51
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.11
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)
-2.5

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
2

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