Tirofiban hydrochloride monohydrate

C₂₂H₃₉ClN₂O₆SCAS 150915-40-5495.07 g/mol

Open in Covalent MOL file

Carboxylic acid Ether Secondary amine Sulfonamide

Properties

Molecular formula: C₂₂H₃₉ClN₂O₆S
Molar mass: 495.07 g/mol
Exact mass: 494.2217 Da
Melting point: 131–132 °C
logP: 2.55Crippen estimate
Polar surface area: 136.2 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 14
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

150915-40-5

SMILES

CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O.Cl.O

InChIKey

HWAAPJPFZPHHBC-FGJQBABTSA-N

InChI

InChI=1S/C22H36N2O5S.ClH.H2O/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18;;/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26);1H;1H2/t21-;;/m0../s1

Weigh it out

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

Names and synonyms

2 names

L-Tyrosine, N-(butylsulfonyl)-O-[4-(4-piperidinyl)butyl]-, hydrochloride, hydrate (1:1:1)
L-Tyrosine, N-(butylsulfonyl)-O-[4-(4-piperidinyl)butyl]-, monohydrochloride, monohydrate

Work with Tirofiban hydrochloride monohydrate

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

Tirofiban hydrochloride142373-60-295 % similar Tirofiban144494-65-590 % similar L-N-Butylsulfonyl-P-hydroxyphenylalanine149490-60-858 % similar 4-(Pentyloxy)benzoic acid15872-41-036 % similar 4-(Heptyloxy)benzoic acid15872-42-136 % similar 4-(Nonyloxy)benzoic acid15872-43-236 % similar 4-(Undecyloxy)benzoic acid15872-44-336 % similar 4-(Dodecyloxy)benzoic acid2312-15-436 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook