p-SCN-Bn-PCTA (hydrochloride)

cas: 2649490-34-4 — see every product listed under this CAS number, including other names

p-SCN-Bn-PCTA (hydrochloride) (CAS 2649490-34-4) is a chemical reagent available from Chemat. Available pack sizes: Get quote. Offered by: MedChemExpress.

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Structural formula: {0} (CAS {1})

2-[(4S)-3,9-bis(carboxymethyl)-4-[(4-isothiocyanatophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid;trihydrochloride (CAS 2649490-34-4) is a chemical compound with the molecular formula C25H32Cl3N5O6S and a molecular weight of 637.0 g/mol. IUPAC name: 2-[(4S)-3,9-bis(carboxymethyl)-4-[(4-isothiocyanatophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid;trihydrochloride. InChIKey: OKAAFRRYKFQFDW-NNUMAELLSA-N.

Identity
Molecular formulaC25H32Cl3N5O6S
Molecular weight637.0 g/mol
IUPAC name2-[(4S)-3,9-bis(carboxymethyl)-4-[(4-isothiocyanatophenyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid;trihydrochloride
InChIKeyOKAAFRRYKFQFDW-NNUMAELLSA-N
SMILESC1CN(CC2=NC(=CC=C2)CN([C@H](CN1CC(=O)O)CC3=CC=C(C=C3)N=C=S)CC(=O)O)CC(=O)O.Cl.Cl.Cl

Computed by PubChem (NCBI)

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