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275826-34-1 molecular structure
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(3S)-3-amino-3-(2-bromophenyl)propanoic acid

ChemBase ID: 812792
Molecular Formular: C9H10BrNO2
Molecular Mass: 244.0852
Monoisotopic Mass: 242.98949057
SMILES and InChIs

SMILES:
C(=O)(C[C@@H](c1c(cccc1)Br)N)O
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-/m0/s1
InChIKey:
OETRFEPZCAGEMK-QMMMGPOBSA-N

Cite this record

CBID:812792 http://www.chembase.cn/molecule-812792.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-amino-3-(2-bromophenyl)propanoic acid
IUPAC Traditional name
(3S)-3-amino-3-(2-bromophenyl)propanoic acid
Synonyms
(S)-3-AMINO-3-(2-BROMO-PHENYL)-PROPIONIC ACID
CAS Number
275826-34-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33478 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  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

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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