Tirofiban hydrochloride monohydrate CAS#: 150915-40-5; ChemWhat Code: 41528

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product NameTirofiban hydrochloride monohydrate
IUPAC Name(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;hydrate;hydrochloride
Molecular StructureStructure-of-Tirofiban-hydrochloride-monohydrate-CAS-150915-40-5
CAS Registry Number 150915-40-5
EINECS NumberNo data available
MDL NumberMFCD07368623
Beilstein Registry NumberNo data available
Synonymstirofiban hydrochloride monohydratetirofiban hydrochloride
Molecular FormulaC22H36N2O5S.HCl.H2O
Molecular Weight495.07
InChIInChI=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
InChI KeyHWAAPJPFZPHHBC-FGJQBABTSA-N
Canonical SMILESCCCCS(=O)(=O)N[C@@H](Cc1ccc(cc1)OCCCCC2CCNCC2)C(=O)O.O.Cl
Patent Information
Patent IDTitlePublication Date
US2002/115655Calcium channel blockers2002
US2003/207918Method for inhibiting platelet aggregation2003

Physical Data

AppearanceWhite or almost white powder
SolubilityDMSO: >12 mg/mL when heated to 60°C
Flash Point88 ºC
Refractive indexNo data available
SensitivityNo data available

Spectra

No data available

Route of Synthesis (ROS)

Route of Synthesis (ROS) of Tirofiban hydrochloride monohydrate CAS# 150915-40-5
Route of Synthesis (ROS) of Tirofiban hydrochloride monohydrate CAS# 150915-40-5
ConditionsYield
Stage #1: N-n-butylsulfonyl-O-(4-(pyridin-4-yl)but-3-yn-1-yl)-L-tyrosine With 5%-palladium/activated carbon; hydrogen; acetic acid at 60℃; for 5h; Autoclave;
Stage #2: With hydrogenchloride In Isopropyl acetate; water at 20℃; for 5h;		25.9g

Safety and Hazards

Pictogram(s)corrosionexclamation-markhealth-hazard
SignalDanger
GHS Hazard StatementsH302 (44.9%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (55.1%): Causes skin irritation [Warning Skin corrosion/irritation]
H318 (44.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H319 (55.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (53.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
H372 (44.9%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]
Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement CodesP260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life1 year
Market PriceUSD
Druglikeness
Lipinski rules component
Molecular Weight495.08
HBA7
HBD4
Matching Lipinski Rules3
Veber rules component
Polar Surface Area (PSA)113.11
Rotatable Bond (RotB)14
Matching Veber Rules1
Use Pattern
Tirofiban hydrochloride is an effective non-peptide, glycoprotein IIb / IIIa inhibitor. Prevent platelet aggregation and thrombosis.

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