chempirical

Crisaborole

C14H10BNO3CAS 906673-24-3251.05 g/mol

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NOOBOH
EtherNitrile

Properties

Molecular formula
C14H10BNO3
Molar mass
251.05 g/mol
Exact mass
251.0754 Da
logP
1.57Crippen estimate
Polar surface area
62.5 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Identifiers

CAS number
906673-24-3
SMILES
N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1
InChIKey
USZAGAREISWJDP-UHFFFAOYSA-N
InChI
InChI=1S/C14H10BNO3/c16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17/h1-7,17H,9H2

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Names and synonyms

6 names
  • Benzonitrile, 4-[(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-5-yl)oxy]-
  • 4-[(1,3-Dihydro-1-hydroxy-2,1-benzoxaborol-5-yl)oxy]benzonitrile
  • AN 2728
  • 4-[(1-Hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzonitrile
  • Eucrisa
  • Staquis

Work with Crisaborole

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

Tavaborole174671-46-648 % similar 4-(4-Bromo-3-(1,3-dioxolan-2-yl)phenoxy)benzonitrile1217366-74-940 % similar 4-(4-Bromo-3-formylphenoxy)benzonitrile906673-54-938 % similar 4-Cyanophenylboronic acid126747-14-635 % similar 4-Methoxybenzonitrile874-90-835 % similar 4′-Ethoxy[1,1′-biphenyl]-4-carbonitrile58743-78-533 % similar 4-Butoxybenzonitrile5203-14-533 % similar 4-(Trifluoromethoxy)benzonitrile332-25-233 % similar

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

Elsewhere

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