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117391-50-1

117391-50-1 | Benzenepropanoic acid, β-amino-3-bromo-

CAS No: 117391-50-1 Catalog No: AG000E7W MDL No:MFCD00995843

Product Description

Catalog Number:
AG000E7W
Chemical Name:
Benzenepropanoic acid, β-amino-3-bromo-
CAS Number:
117391-50-1
Molecular Formula:
C9H10BrNO2
Molecular Weight:
244.0852
MDL Number:
MFCD00995843
IUPAC Name:
3-amino-3-(3-bromophenyl)propanoic acid
InChI:
InChI=1S/C9H10BrNO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
InChI Key:
RLYAXKJHJUXZOT-UHFFFAOYSA-N
SMILES:
OC(=O)CC(c1cccc(c1)Br)N

Properties

Complexity:
187  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.989g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
244.088g/mol
Monoisotopic Mass:
242.989g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
63.3A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.3  

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