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CAS 2101207-00-3 7-tert-Butyl 2-methyl 5,6-dihydroimidazo[1,2-a]pyrazine-2,7(8H)-dicarboxylate molecular structure lightbox
CAS RN: 2101207-00-3

7-tert-Butyl 2-methyl 5,6-dihydroimidazo[1,2-a]pyrazine-2,7(8H)-dicarboxylate

  • Product code: SSC-099916
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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: 0.1g
  • 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 2101207-00-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

2101207-00-3 / 7-O-tert-butyl 2-O-methyl 6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2,7-dicarboxylate

Standard CAS: 2101207-00-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2101207-00-3
Multi CAS
No
Molecular Formula
C13H19N3O4
Molecular Weight
281.310000
Exact Mass
281.137556
SMILES
CC(C)(C)OC(=O)N1CCN2C=C(N=C2C1)C(=O)OC
InChI
InChI=1S/C13H19N3O4/c1-13(2,3)20-12(18)16-6-5-15-7-9(11(17)19-4)14-10(15)8-16/h7H,5-6,8H2,1-4H3
InChIKey
FLWATAIFHPZVOT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
70.21
TPSA
73.66

LogP / Solubility

WLOGP
1.42
MLOGP
1.26
XLogP3
0.6
Consensus LogP
1.09
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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