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methyl 3-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate hydrochloride

methyl 3-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate hydrochloride

CAS: 850567-49-6

Formula: C14H21BClNO4

SMILES: Cl.COC(=O)C1=CC=C(B2OC(C)(C)C(C)(C)O2)C(N)=C1

IUPAC: methyl 3-amino-4-(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)10-7-6-9(8-11(10)16)12(17)18-5;/h6-8H,16H2,1-5H3;1H

Composition: C (53.62%), H (6.75%), B (3.45%), Cl (11.30%), N (4.47%), O (20.41%)

Molar Mass: 313.59

Atom Count: 42

Heavy Atom Count: 21

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 313.125216
Formal Charge 0
FSP3 0.5
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 1
InChIKey HEBCDUUNEDAXAA-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 72.44
Topological Polar Surface Area 70.78
Polarizability 29.57
Ring Count 2
Rotatable Bond Count 3

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