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150915-40-5 molecular structure
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(2S)-2-(butane-1-sulfonamido)-3-{4-[4-(piperidin-4-yl)butoxy]phenyl}propanoic acid hydrate hydrochloride

ChemBase ID: 178673
Molecular Formular: C22H39ClN2O6S
Molecular Mass: 495.07286
Monoisotopic Mass: 494.22173566
SMILES and InChIs

SMILES:
C1NCCC(C1)CCCCOc1ccc(cc1)C[C@H](NS(=O)(=O)CCCC)C(=O)O.Cl.O
Canonical SMILES:
CCCCS(=O)(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCCCCC1CCNCC1.O.Cl
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
InChIKey:
HWAAPJPFZPHHBC-FGJQBABTSA-N

Cite this record

CBID:178673 http://www.chembase.cn/molecule-178673.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-(butane-1-sulfonamido)-3-{4-[4-(piperidin-4-yl)butoxy]phenyl}propanoic acid hydrate hydrochloride
IUPAC Traditional name
tirofiban hydrate hydrochloride
Synonyms
N-(Butylsulfonyl)-O-[4-(4-piperidynyl)butyl]-L-tyrosine Hydrochloride Hydrate
N-(Butylsulfonyl)-O-[4-(4-piperidinyl)butyl]-L-tyrosine Monohydrochloride Monohydrate
Tirofiban Hydrochloride Hydrate
CAS Number
150915-40-5
PubChem SID
164234583
PubChem CID
60946

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T446750 external link Add to cart
PubChem 60946 external link
Data Source Data ID Price
TRC
T446750 external link Add to cart Please log in.
Data Source Data ID
PubChem 60946 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1721346  H Acceptors
H Donor LogD (pH = 5.5) 0.59689605 
LogD (pH = 7.4) 0.59796107  Log P 0.598297 
Molar Refractivity 117.4761 cm3 Polarizability 47.10656 Å3
Polar Surface Area 104.73 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
135-137°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T446750 external link
Tirofiban is a specific nonpeptide platelet fibrinogen receptor (GPIIb/IIIa) antagonist. Tirofiban is an antithrombotic used in the treatment of unstable angina.

REFERENCES

REFERENCES

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  • • Barrett, J.S., et al.: Clin. Pharmacol. Ther., 56, 377 (1994)
  • • Lynch, J.J., et al.: J. Pharmacol. Exp. Ther., 272, 20 (1994)
  • • Theroux, P., et al.: N. Engl.J. Med., 338, 1488 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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