Tirofiban

C22H36N2O5SCAS 144494-65-5440.60 g/mol

Open in Covalent MOL file
SOONHONHOHO
Carboxylic acidEtherSecondary amineSulfonamide

Properties

Molecular formula
C22H36N2O5S
Molar mass
440.60 g/mol
Exact mass
440.2345 Da
Melting point
223–225 °C
pKa
3.3 (carboxylic acid), 10.5 (amine)
logP
2.95Crippen estimate
Polar surface area
104.7 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
14
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
144494-65-5
SMILES
CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIKey
COKMIXFXJJXBQG-NRFANRHFSA-N
InChI
InChI=1S/C22H36N2O5S/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)/t21-/m0/s1

Weigh it out

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

Names and synonyms

3 names
  • L-Tyrosine, N-(butylsulfonyl)-O-[4-(4-piperidinyl)butyl]-
  • N-(Butylsulfonyl)-O-[4-(4-piperidinyl)butyl]-L-tyrosine
  • Aggrestat

Work with Tirofiban

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Tirofiban hydrochloride142373-60-2Salt Tirofiban hydrochloride monohydrate150915-40-5Salt

Similar compounds

L-N-Butylsulfonyl-P-hydroxyphenylalanine149490-60-863 % similar 4-(Pentyloxy)benzoic acid15872-41-040 % similar 4-(Hexyloxy)benzoic acid1142-39-839 % similar 4-(Heptyloxy)benzoic acid15872-42-139 % similar 4-(Nonyloxy)benzoic acid15872-43-239 % similar 4-Undecyloxybenzoic acid15872-44-339 % similar 4-(Dodecyloxy)benzoic acid2312-15-439 % similar Octyloxybenzoic acid2493-84-739 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook