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1331911-68-2 molecular structure
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(2S)-2-[(2H9)butane-1-sulfonamido]-3-{4-[4-(piperidin-4-yl)butoxy]phenyl}propanoic acid hydrochloride

ChemBase ID: 178674
Molecular Formular: C22H37ClN2O5S
Molecular Mass: 477.05758
Monoisotopic Mass: 476.21117097
SMILES and InChIs

SMILES:
C1NCCC(C1)CCCCOc1ccc(cc1)C[C@H](NS(=O)(=O)CCCC)C(=O)O.Cl
Canonical SMILES:
CCCCS(=O)(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCCCCC1CCNCC1.Cl
InChI:
InChI=1S/C22H36N2O5S.ClH/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/t21-;/m0./s1
InChIKey:
KPKFFYOMPGOQRP-BOXHHOBZSA-N

Cite this record

CBID:178674 http://www.chembase.cn/molecule-178674.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(2H9)butane-1-sulfonamido]-3-{4-[4-(piperidin-4-yl)butoxy]phenyl}propanoic acid hydrochloride
IUPAC Traditional name
(2S)-2-[(2H9)butane-1-sulfonamido]-3-{4-[4-(piperidin-4-yl)butoxy]phenyl}propanoic acid hydrochloride
Synonyms
N-[(Butyl-d9)sulfonyl]-O-[4-(4-piperidynyl)butyl]-L-tyrosine Hydrochloride
N-[(Butyl-d9sulfonyl)]-O-[4-(4-piperidinyl)butyl]-L-tyrosine Monohydrochloride
Tirofiban-d9 Hydrochloride
CAS Number
1331911-68-2
PubChem SID
164234584
PubChem CID
45040539

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T446752 external link Add to cart
PubChem 45040539 external link
Data Source Data ID Price
TRC
T446752 external link Add to cart Please log in.
Data Source Data ID
PubChem 45040539 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)
Apperance
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MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T446752 external link
Labelled Tirofiban (T446750). 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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