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7689-50-1 molecular structure
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benzyl(carboxymethyl)azanium chloride

ChemBase ID: 302416
Molecular Formular: C9H12ClNO2
Molecular Mass: 201.65008
Monoisotopic Mass: 201.05565631
SMILES and InChIs

SMILES:
c1ccc(cc1)C[NH2+]CC(=O)O.[Cl-]
Canonical SMILES:
OC(=O)C[NH2+]Cc1ccccc1.[Cl-]
InChI:
InChI=1S/C9H11NO2.ClH/c11-9(12)7-10-6-8-4-2-1-3-5-8;/h1-5,10H,6-7H2,(H,11,12);1H
InChIKey:
BUZJPENZWLUHJD-UHFFFAOYSA-N

Cite this record

CBID:302416 http://www.chembase.cn/molecule-302416.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl(carboxymethyl)azanium chloride
IUPAC Traditional name
benzyl(carboxymethyl)azanium chloride
Synonyms
N-Benzylglycine hydrochloride
N-苄基甘氨酸盐酸盐
CAS Number
7689-50-1
EC Number
000-000-0
MDL Number
MFCD00156934
Beilstein Number
3915652

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.0534189  H Acceptors
H Donor LogD (pH = 5.5) -1.4613912 
LogD (pH = 7.4) -1.4630319  Log P -1.4613519 
Molar Refractivity 56.8055 cm3 Polarizability 17.819128 Å3
Polar Surface Area 53.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 220°C dec. expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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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