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910443-86-6 molecular structure
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3-amino-2-[(3-bromophenyl)methyl]propanoic acid

ChemBase ID: 809855
Molecular Formular: C10H12BrNO2
Molecular Mass: 258.11178
Monoisotopic Mass: 257.00514063
SMILES and InChIs

SMILES:
C(=O)(C(CN)Cc1cc(ccc1)Br)O
Canonical SMILES:
NCC(C(=O)O)Cc1cccc(c1)Br
InChI:
InChI=1S/C10H12BrNO2/c11-9-3-1-2-7(5-9)4-8(6-12)10(13)14/h1-3,5,8H,4,6,12H2,(H,13,14)
InChIKey:
XHOJQDSCSICOOX-UHFFFAOYSA-N

Cite this record

CBID:809855 http://www.chembase.cn/molecule-809855.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-2-[(3-bromophenyl)methyl]propanoic acid
IUPAC Traditional name
3-amino-2-[(3-bromophenyl)methyl]propanoic acid
Synonyms
3-AMINO-2-(3-BROMOBENZYL)PROPIONIC ACID
CAS Number
910443-86-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O28151 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O28151 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9450102  H Acceptors
H Donor LogD (pH = 5.5) -0.28393817 
LogD (pH = 7.4) -0.28365833  Log P -0.2832444 
Molar Refractivity 57.5961 cm3 Polarizability 22.560808 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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