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CAS 20699-85-8 METHYL 5-AMINO-1-BENZOTHIOPHENE-2-CARBOXYLATE molecular structure lightbox
CAS RN: 20699-85-8

METHYL 5-AMINO-1-BENZOTHIOPHENE-2-CARBOXYLATE

  • Product code: SSC-097455
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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 20699-85-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

20699-85-8 / methyl 5-amino-1-benzothiophene-2-carboxylate

Standard CAS: 20699-85-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20699-85-8
Multi CAS
No
Molecular Formula
C10H9NO2S
Molecular Weight
207.250000
Exact Mass
207.035400
SMILES
COC(=O)C1=CC2=C(S1)C=CC(=C2)N
InChI
InChI=1S/C10H9NO2S/c1-13-10(12)9-5-6-4-7(11)2-3-8(6)14-9/h2-5H,11H2,1H3
InChIKey
SIMBULBEQVHFPK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
57.58
TPSA
52.32

LogP / Solubility

WLOGP
2.27
MLOGP
2
XLogP3
2.4
Consensus LogP
2.22
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.37

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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