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850567-50-9 | Methyl 3-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate hydrochloride
CAS No: 850567-50-9 Catalog No: AG004PCB MDL No:MFCD06659919
Product Description
Catalog Number:
AG004PCB
Chemical Name:
Methyl 3-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate hydrochloride
CAS Number:
850567-50-9
Molecular Formula:
C14H21BClNO4
Molecular Weight:
313.5848
MDL Number:
MFCD06659919
IUPAC Name:
methyl 3-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;hydrochloride
InChI:
InChI=1S/C14H20BNO4.ClH/c1-13(2)14(3,4)20-15(19-13)10-6-9(12(17)18-5)7-11(16)8-10;/h6-8H,16H2,1-5H3;1H
InChI Key:
XFBMZLLETVIICU-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(cc(c1)N)B1OC(C(O1)(C)C)(C)C.Cl
Properties
Complexity:
369
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
313.125g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
313.585g/mol
Monoisotopic Mass:
313.125g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
70.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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