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CAS 1239461-22-3 METHYL2-AMINO-4-BROMOTHIOPHENE-3-CARBOXYLATE HCL molecular structure lightbox
CAS RN: 1239461-22-3

METHYL2-AMINO-4-BROMOTHIOPHENE-3-CARBOXYLATE HCL

  • Product code: SSC-027570
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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: 0.05g, 0.1g, 0.25g, 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 1239461-22-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g ≥95% 0 Out of Stock Beijing Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1239461-22-3 / methyl 2-amino-4-bromothiophene-3-carboxylate

Standard CAS: 1239461-22-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1239461-22-3
Multi CAS
No
Molecular Formula
C6H6BrNO2S
Molecular Weight
236.090000
Exact Mass
234.930260
SMILES
COC(=O)C1=C(SC=C1Br)N
InChI
InChI=1S/C6H6BrNO2S/c1-10-6(9)4-3(7)2-11-5(4)8/h2H,8H2,1H3
InChIKey
URQGFCZFMUBHBN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
47.77
TPSA
52.32

LogP / Solubility

WLOGP
1.88
MLOGP
1.66
XLogP3
2.4
Consensus LogP
1.98
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
Class (SILICOS-IT)
Moderately 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)
-2.83

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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