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737751-95-0 molecular structure
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(3R)-3-amino-3-(2-bromophenyl)propanoic acid

ChemBase ID: 297964
Molecular Formular: C9H10BrNO2
Molecular Mass: 244.0852
Monoisotopic Mass: 242.98949057
SMILES and InChIs

SMILES:
c1ccc(c(c1)[C@@H](CC(=O)O)N)Br
Canonical SMILES:
OC(=O)C[C@H](c1ccccc1Br)N
InChI:
InChI=1S/C9H10BrNO2/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1
InChIKey:
OETRFEPZCAGEMK-MRVPVSSYSA-N

Cite this record

CBID:297964 http://www.chembase.cn/molecule-297964.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-amino-3-(2-bromophenyl)propanoic acid
IUPAC Traditional name
(3R)-3-amino-3-(2-bromophenyl)propanoic acid
Synonyms
(R)-3-Amino-3-(2-bromophenyl)propionic acid
(R)-3-AMINO-3-(2-BROMO-PHENYL)-PROPIONIC ACID
(R)-3-氨基-3-(2-溴苯基)丙酸
CAS Number
737751-95-0
MDL Number
MFCD04113641
PubChem SID
180683495
PubChem CID
7046951

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7046951 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.813643  H Acceptors
H Donor LogD (pH = 5.5) -0.6208017 
LogD (pH = 7.4) -0.62241334  Log P -0.6203596 
Molar Refractivity 52.6084 cm3 Polarizability 20.747087 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
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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