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479074-63-0 molecular structure
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(3R)-3-amino-3-(4-bromophenyl)propanoic acid

ChemBase ID: 812649
Molecular Formular: C9H10BrNO2
Molecular Mass: 244.0852
Monoisotopic Mass: 242.98949057
SMILES and InChIs

SMILES:
C(=O)(C[C@H](c1ccc(cc1)Br)N)O
Canonical SMILES:
N[C@@H](c1ccc(cc1)Br)CC(=O)O
InChI:
InChI=1S/C9H10BrNO2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1
InChIKey:
RBOUYDUXPMAYMJ-MRVPVSSYSA-N

Cite this record

CBID:812649 http://www.chembase.cn/molecule-812649.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-amino-3-(4-bromophenyl)propanoic acid
IUPAC Traditional name
(3R)-3-amino-3-(4-bromophenyl)propanoic acid
Synonyms
(R)-3-AMINO-3-(4-BROMO-PHENYL)-PROPIONIC ACID
CAS Number
479074-63-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33080 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8563619  H Acceptors
H Donor LogD (pH = 5.5) -0.6208748 
LogD (pH = 7.4) -0.621637  Log P -0.62035894 
Molar Refractivity 52.6084 cm3 Polarizability 20.746248 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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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