[5-(4-hexoxybutyl)pyrazin-2-yl]boronic acid

C14H25BN2O3 — CID 22412714

IUPAC[5-(4-hexoxybutyl)pyrazin-2-yl]boronic acid
SMILESCCCCCCOCCCCc1cnc(B(O)O)cn1
InChIInChI=1S/C14H25BN2O3/c1-2-3-4-6-9-20-10-7-5-8-13-11-17-14(12-16-13)15(18)19/h11-12,18-19H,2-10H2,1H3
InChIKeyMVSFBDWXCLJSOV-UHFFFAOYSA-N
MW280.18 g/mol
LogP1.08
Rot. Bonds11

About [5-(4-hexoxybutyl)pyrazin-2-yl]boronic acid

[5-(4-hexoxybutyl)pyrazin-2-yl]boronic acid (PubChem CID 22412714) has the molecular formula C14H25BN2O3 and a molecular weight of 280.18 g/mol. Its IUPAC name is [5-(4-hexoxybutyl)pyrazin-2-yl]boronic acid.

Molecular Properties

Compound Name[5-(4-hexoxybutyl)pyrazin-2-yl]boronic acid
PubChem CID22412714
Molecular FormulaC14H25BN2O3
Molecular Weight280.18 g/mol
Exact Mass280.20
IUPAC Name[5-(4-hexoxybutyl)pyrazin-2-yl]boronic acid
SMILESCCCCCCOCCCCc1cnc(B(O)O)cn1
InChIInChI=1S/C14H25BN2O3/c1-2-3-4-6-9-20-10-7-5-8-13-11-17-14(12-16-13)15(18)19/h11-12,18-19H,2-10H2,1H3
InChIKeyMVSFBDWXCLJSOV-UHFFFAOYSA-N
XLogP1.08
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.18
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-decyl-5-(3-fluoro-4-hexoxyphenyl)pyrazine
CID 139625367
2-(3-fluoro-4-heptoxyphenyl)-5-pentylpyrazine
CID 139625420
3-(5-heptyl-2-pyridinyl)-6-(4-hexoxybutyl)pyridazine
CID 22412895
2,5-bis[5-(4-hexoxybutyl)-2-pyridinyl]pyrazine
CID 22412878
5-[2-(4-heptoxyphenyl)ethyl]-2-hexylpyridine;5-[2-(4-hexoxyphenyl)ethyl]-2-hexylpyridine;2-hexyl-5-[2-(4-octoxyphenyl)ethyl]pyridine
CID 158949131
2-butyl-5-(3-fluoro-4-heptoxyphenyl)pyrazine
CID 139625361
2-(4-butoxy-3-fluorophenyl)-5-undecylpyrazine
CID 139625410
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
1-decoxydocosane
CID 87077677
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769

Frequently Asked Questions

What is the IUPAC name of [5-(4-hexoxybutyl)pyrazin-2-yl]boronic acid?
The IUPAC name of [5-(4-hexoxybutyl)pyrazin-2-yl]boronic acid (CID 22412714) is [5-(4-hexoxybutyl)pyrazin-2-yl]boronic acid.
What is the SMILES notation for [5-(4-hexoxybutyl)pyrazin-2-yl]boronic acid?
The canonical SMILES for [5-(4-hexoxybutyl)pyrazin-2-yl]boronic acid is CCCCCCOCCCCc1cnc(B(O)O)cn1.
What is the InChIKey of [5-(4-hexoxybutyl)pyrazin-2-yl]boronic acid?
The InChIKey is MVSFBDWXCLJSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BN2O3/c1-2-3-4-6-9-20-10-7-5-8-13-11-17-14(12-16-13)15(18)19/h11-12,18-19H,2-10H2,1H3.
What are the key properties of [5-(4-hexoxybutyl)pyrazin-2-yl]boronic acid?
[5-(4-hexoxybutyl)pyrazin-2-yl]boronic acid has a molecular weight of 280.18 g/mol, XLogP of 1.08, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-hexoxybutyl)pyrazin-2-yl]boronic acid is sourced from PubChem (CID 22412714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).