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(S)-2-[(2-AMINO-2-CARBOXYETHYL)THIO]HISTIDINE, HEMIHYDRATE

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(S)-2-[(2-AMINO-2-CARBOXYETHYL)THIO]HISTIDINE, HEMIHYDRATE
SpectraBase Compound ID D8qx1Rknqe0
InChI InChI=1S/2C9H14N4O4S.H2O/c2*10-5(7(14)15)1-4-2-12-9(13-4)18-3-6(11)8(16)17;/h2*2,5-6H,1,3,10-11H2,(H,12,13)(H,14,15)(H,16,17);1H2/t2*5?,6-;/m11./s1
InChIKey YSBNZDJVRHTZIT-GIDBWKLDSA-N
Mol Weight 283.303 g/mol
Molecular Formula C9H14N4O4S·½H2O
Exact Mass 283.078858 g/mol

Transmission Infrared (IR) Spectrum

Transmission Infrared (IR) Spectrum

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SpectraBase Spectrum ID FQTDmPLW3cc
Name (S)-2-[(2-AMINO-2-CARBOXYETHYL)THIO]HISTIDINE, HEMIHYDRATE
Source of Sample S. Ito, Fujita-Gakuen Health University, Toyoake, Japan
CAS Registry Number 77504-36-0
Copyright Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C18H30N8O9S2
InChI InChI=1S/2C9H14N4O4S.H2O/c2*10-5(7(14)15)1-4-2-12-9(13-4)18-3-6(11)8(16)17;/h2*2,5-6H,1,3,10-11H2,(H,12,13)(H,14,15)(H,16,17);1H2/t2*5?,6-;/m11./s1
InChIKey YSBNZDJVRHTZIT-GIDBWKLDSA-N
Literature Reference J. ORG. CHEM. 50, 3636(1985) Abstract-Chemical Abstracts= 103, 123876T(1985)
Melting Point >280C
Molecular Weight 566.604980
Optical Properties Optical Rotation= (20C) +147 DEG (5 MG/ML, 1M HCl)
Synonyms HISTIDINE, 2-//2-AMINO-2-CARBOXY- ETHYL/THIO/-, HEMIHYDRATE, /S/-,
Technique KBr WAFER