chempirical

B-Pentylboronic acid

C5H13BO2CAS 4737-50-2115.97 g/mol

Open in Covalent MOL file
BOHOH
Boronic acid

Properties

Molecular formula
C5H13BO2
Molar mass
115.97 g/mol
Exact mass
116.1009 Da
Melting point
93–94 °C
logP
0.65Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
4

Identifiers

CAS number
4737-50-2
SMILES
CCCCCB(O)O
InChIKey
ABWPXVJNCQKYDR-UHFFFAOYSA-N
InChI
InChI=1S/C5H13BO2/c1-2-3-4-5-6(7)8/h7-8H,2-5H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Boronic acid, B-pentyl-
  • 1-Pentaneboronic acid
  • Boronic acid, pentyl-
  • Pentylboronic acid
  • NSC 524968
  • n-Pentylboronicacid

Work with B-Pentylboronic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

B-Hexylboronic acid16343-08-194 % similar B-Octylboronic acid28741-08-494 % similar Butylboronic acid4426-47-583 % similar B-Propylboronic acid17745-45-863 % similar Hexane110-54-347 % similar Octane111-65-944 % similar Nonane111-84-244 % similar Dodecane112-40-344 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook