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42538-40-9 molecular structure
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(2S)-2-amino-3-(2-bromophenyl)propanoic acid

ChemBase ID: 77347
Molecular Formular: C9H10BrNO2
Molecular Mass: 244.0852
Monoisotopic Mass: 242.98949057
SMILES and InChIs

SMILES:
O=C([C@H](Cc1c(cccc1)Br)N)O
Canonical SMILES:
OC(=O)[C@H](Cc1ccccc1Br)N
InChI:
InChI=1S/C9H10BrNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
InChIKey:
JFVLNTLXEZDFHW-QMMMGPOBSA-N

Cite this record

CBID:77347 http://www.chembase.cn/molecule-77347.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-(2-bromophenyl)propanoic acid
IUPAC Traditional name
(2S)-2-amino-3-(2-bromophenyl)propanoic acid
Synonyms
2-Bromo-L-phenylalanine
L-2-BROMOPHENYLALANINE
CAS Number
42538-40-9
MDL Number
MFCD03092958
PubChem SID
162042220
PubChem CID
193338

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 193338 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.2422026  H Acceptors
H Donor LogD (pH = 5.5) -0.41623718 
LogD (pH = 7.4) -0.4203558  Log P -0.41624397 
Molar Refractivity 52.7391 cm3 Polarizability 20.749105 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
Irritant 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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