Baricitinib phosphate

C₁₆H₂₀N₇O₆PSCAS 1187595-84-1469.41 g/mol

Open in Covalent MOL file

Nitrile Phosphate Sulfonamide

Properties

Molecular formula: C₁₆H₂₀N₇O₆PS
Molar mass: 469.41 g/mol
Exact mass: 469.0933 Da
logP: 0.17Crippen estimate
Polar surface area: 198.3 Å²
H-bond donors / acceptors: 4 / 7
Rotatable bonds: 5

Hazards

Danger

H335 May cause respiratory irritation100% of notifiers
H360FD May damage fertility; May damage the unborn child100% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P264, P270, P271, P280, P304+P340, P318, P319, P403+P233, P405, P501

Identifiers

CAS number

1187595-84-1

SMILES

CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3.OP(=O)(O)O

InChIKey

FBPOWTFFUBBKBB-UHFFFAOYSA-N

InChI

InChI=1S/C16H17N7O2S.H3O4P/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14;1-5(2,3)4/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20);(H3,1,2,3,4)

Weigh it out

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

Names and synonyms

1 names

Baricitinib phosphate salt

Work with Baricitinib phosphate

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

Baricitinib1187594-09-759 % similar 3-Azetidineacetonitrile, 1-(ethylsulfonyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]-1919837-50-547 % similar Jakafi1092939-17-732 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook