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2-[(dimethylamino)methyl]phenylboronic acid

2-[(dimethylamino)methyl]phenylboronic acid

CAS: 85107-53-5

Formula: C9H14BNO2

SMILES: CN(C)CC1=C(C=CC=C1)B(O)O

IUPAC: {2-[(dimethylamino)methyl]phenyl}boronic acid

InChI: InChI=1S/C9H14BNO2/c1-11(2)7-8-5-3-4-6-9(8)10(12)13/h3-6,12-13H,7H2,1-2H3

Composition: C (60.38%), H (7.88%), B (6.04%), N (7.82%), O (17.87%)

Molar Mass: 179.03

Atom Count: 27

Heavy Atom Count: 13

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 179.111759
Formal Charge 0
FSP3 0.33
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 2
InChIKey VUDCTLOJEPCNRS-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 49.15
Topological Polar Surface Area 43.7
Polarizability 20.59
Ring Count 1
Rotatable Bond Count 3

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97% <2 Days 85107-53-5 $51.35-$86.31$51.35$62.27$63.37$86.31
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