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CAS 1035818-91-7 Methyl 3,5-dibromopyrazine-2-carboxylate molecular structure lightbox
CAS RN: 1035818-91-7

Methyl 3,5-dibromopyrazine-2-carboxylate

  • Product code: SSC-005154
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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 1035818-91-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1035818-91-7 / methyl 3,5-dibromopyrazine-2-carboxylate

Methyl 3,5-dibromopyrazine-2-carboxylate | MFCD11226366 | 3,5-Dibromo-pyrazine-2-carboxylic acid methyl ester

Standard CAS: 1035818-91-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1035818-91-7
Multi CAS
No
Molecular Formula
C6H4Br2N2O2
Molecular Weight
295.920000
Exact Mass
295.861900
SMILES
COC(=O)C1=NC=C(N=C1Br)Br
InChI
InChI=1S/C6H4Br2N2O2/c1-12-6(11)4-5(8)10-3(7)2-9-4/h2H,1H3
InChIKey
UGSDJCJVOHRWIA-UHFFFAOYSA-N
Synonyms
Methyl 3,5-dibromopyrazine-2-carboxylate MFCD11226366 3,5-Dibromo-pyrazine-2-carboxylic acid methyl ester DTXSID50672332 AKOS005256712

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
48.77
TPSA
52.08

LogP / Solubility

WLOGP
1.79
MLOGP
1.59
XLogP3
2
Consensus LogP
1.79
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
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)
-3.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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