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23150-65-4 molecular structure
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(2S)-1,5-dimethoxy-1,5-dioxopentan-2-aminium chloride

ChemBase ID: 301940
Molecular Formular: C7H14ClNO4
Molecular Mass: 211.64336
Monoisotopic Mass: 211.06113561
SMILES and InChIs

SMILES:
COC(=O)CC[C@@H](C(=O)OC)[NH3+].[Cl-]
Canonical SMILES:
COC(=O)CC[C@@H](C(=O)OC)[NH3+].[Cl-]
InChI:
InChI=1S/C7H13NO4.ClH/c1-11-6(9)4-3-5(8)7(10)12-2;/h5H,3-4,8H2,1-2H3;1H/t5-;/m0./s1
InChIKey:
MFUPLHQOVIUESQ-JEDNCBNOSA-N

Cite this record

CBID:301940 http://www.chembase.cn/molecule-301940.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-1,5-dimethoxy-1,5-dioxopentan-2-aminium chloride
IUPAC Traditional name
(2S)-1,5-dimethoxy-1,5-dioxopentan-2-aminium chloride
Synonyms
Dimethyl L-glutamate hydrochloride
H-Glu(OMe)-OMe.HCl
L-Glutamic acid dimethyl ester hydrochloride
L-谷氨酸二甲酯盐酸盐
CAS Number
23150-65-4
EC Number
245-461-0
MDL Number
MFCD00038879
Beilstein Number
4238829

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.4987535  LogD (pH = 7.4) -0.9321565 
Log P -0.6400739  Molar Refractivity 52.1187 cm3
Polarizability 16.73113 Å3 Polar Surface Area 80.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
99-103°C expand Show data source
Optical Rotation
+26 (c=5 in water) expand Show data source
Storage Warning
Hygroscopic expand Show data source
TSCA Listed
expand Show data source
Purity
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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