3-amino-5-(methoxycarbonyl)phenylboronic acid

3-amino-5-(methoxycarbonyl)phenylboronic acid

CAS: 380430-56-8

Formula: C8H10BNO4

SMILES: COC(=O)C1=CC(=CC(N)=C1)B(O)O

IUPAC: [3-amino-5-(methoxycarbonyl)phenyl]boronic acid

InChI: InChI=1S/C8H10BNO4/c1-14-8(11)5-2-6(9(12)13)4-7(10)3-5/h2-4,12-13H,10H2,1H3

Composition: C (49.28%), H (5.17%), B (5.54%), N (7.18%), O (32.82%)

Molar Mass: 194.98

Atom Count: 24

Heavy Atom Count: 14

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	195.070288
Formal Charge	0
FSP3	0.12
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	3
InChIKey	KIMYGVGIHRLQGZ-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	47.33
Topological Polar Surface Area	92.78
Polarizability	19.14
Ring Count	1
Rotatable Bond Count	3

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