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268734-28-7 molecular structure
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(3R)-3-amino-4-(2-chlorophenyl)butanoic acid hydrochloride

ChemBase ID: 297981
Molecular Formular: C10H13Cl2NO2
Molecular Mass: 250.12172
Monoisotopic Mass: 249.03233402
SMILES and InChIs

SMILES:
c1ccc(c(c1)C[C@H](CC(=O)O)N)Cl.Cl
Canonical SMILES:
N[C@H](Cc1ccccc1Cl)CC(=O)O.Cl
InChI:
InChI=1S/C10H12ClNO2.ClH/c11-9-4-2-1-3-7(9)5-8(12)6-10(13)14;/h1-4,8H,5-6,12H2,(H,13,14);1H/t8-;/m1./s1
InChIKey:
POAZZXSNVUMPBP-DDWIOCJRSA-N

Cite this record

CBID:297981 http://www.chembase.cn/molecule-297981.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-amino-4-(2-chlorophenyl)butanoic acid hydrochloride
IUPAC Traditional name
(3R)-3-amino-4-(2-chlorophenyl)butanoic acid hydrochloride
Synonyms
(R)-3-Amino-4-(2-chlorophenyl)butyric acid hydrochloride
(R)-3-氨基-4-(2-氯苯)丁酸盐酸盐
CAS Number
268734-28-7
MDL Number
MFCD01860898
PubChem SID
180683512
PubChem CID
24820263

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 24820263 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5918863  H Acceptors
H Donor LogD (pH = 5.5) -0.50047934 
LogD (pH = 7.4) -0.4970375  Log P -0.49655792 
Molar Refractivity 54.5454 cm3 Polarizability 21.617266 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Air Sensitive 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
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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