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1245643-11-1 | Benzoic acid, 3,4-diamino-5-bromo-, methyl ester
CAS No: 1245643-11-1 Catalog No: AG000M8K MDL No:MFCD18072579
Product Description
Catalog Number:
AG000M8K
Chemical Name:
Benzoic acid, 3,4-diamino-5-bromo-, methyl ester
CAS Number:
1245643-11-1
Molecular Formula:
C8H9BrN2O2
Molecular Weight:
245.0733
MDL Number:
MFCD18072579
IUPAC Name:
methyl 3,4-diamino-5-bromobenzoate
InChI:
InChI=1S/C8H9BrN2O2/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3H,10-11H2,1H3
InChI Key:
FJUXWCBISHILFS-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(N)c(c(c1)Br)N
Properties
Complexity:
201
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
243.985g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
245.076g/mol
Monoisotopic Mass:
243.985g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
78.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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