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CAS 116513-20-3 3-chloro-2-isopropyl-5-methylpyrazine molecular structure lightbox
CAS RN: 116513-20-3

3-chloro-2-isopropyl-5-methylpyrazine

  • Product code: SSC-016500
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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: 0.25g
  • 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 116513-20-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

116513-20-3 / 3-chloro-5-methyl-2-propan-2-ylpyrazine

3-chloro-2-isopropyl-5-methylpyrazine | Pyrazine, 3-chloro-5-methyl-2-(1-methylethyl)- | 3-chloro-5-methyl-2-propan-2-ylpyrazine

Standard CAS: 116513-20-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116513-20-3
Multi CAS
No
Molecular Formula
C8H11ClN2
Molecular Weight
170.640000
Exact Mass
170.061076
SMILES
CC1=CN=C(C(=N1)Cl)C(C)C
InChI
InChI=1S/C8H11ClN2/c1-5(2)7-8(9)11-6(3)4-10-7/h4-5H,1-3H3
InChIKey
RAZXBTYQWDTVTK-UHFFFAOYSA-N
Synonyms
3-chloro-2-isopropyl-5-methylpyrazine Pyrazine, 3-chloro-5-methyl-2-(1-methylethyl)- 3-chloro-5-methyl-2-propan-2-ylpyrazine MFCD29047080 SCHEMBL23801332

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
45.87
TPSA
25.78

LogP / Solubility

WLOGP
2.56
MLOGP
2.25
XLogP3
2.3
Consensus LogP
2.37
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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)
-1.94

Drug-likeness / Medicinal Chemistry

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

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