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CAS 1201188-66-0 methyl 5-tosyl-5H-pyrrolo[2,3-b]pyrazine-2-carboxylate molecular structure lightbox
CAS RN: 1201188-66-0

methyl 5-tosyl-5H-pyrrolo[2,3-b]pyrazine-2-carboxylate

  • Product code: SSC-020905
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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 1201188-66-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1201188-66-0 / methyl 5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carboxylate

methyl 5-tosyl-5H-pyrrolo[2,3-b]pyrazine-2-carboxylate | MFCD31001386 | Methyl5-Tosyl-5H-pyrrolo[2,3-b]pyrazine-2-carboxylate

Standard CAS: 1201188-66-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1201188-66-0
Multi CAS
No
Molecular Formula
C15H13N3O4S
Molecular Weight
331.300000
Exact Mass
331.062677
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=CC3=NC(=CN=C32)C(=O)OC
InChI
InChI=1S/C15H13N3O4S/c1-10-3-5-11(6-4-10)23(20,21)18-8-7-12-14(18)16-9-13(17-12)15(19)22-2/h3-9H,1-2H3
InChIKey
HOXIJDBMDNNOQP-UHFFFAOYSA-N
Synonyms
methyl 5-tosyl-5H-pyrrolo[2,3-b]pyrazine-2-carboxylate MFCD31001386 Methyl5-Tosyl-5H-pyrrolo[2,3-b]pyrazine-2-carboxylate SCHEMBL1536081 HOXIJDBMDNNOQP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
15
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
7
Molar refractivity
82.63
TPSA
91.15

LogP / Solubility

WLOGP
1.76
MLOGP
1.57
XLogP3
2.1
Consensus LogP
1.81
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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