CAS 913835-72-0|3-Amino-5-carboxybenzeneboronic acid, N-BOC protected 98%|3-[(tert-butoxycarbonyl)amino]-5-(dihydroxyboranyl)benzoic acid|3-{[(tert-butoxy)carbonyl]amino}-5-(dihydroxyboranyl)benzoic...

General Information

Structure

Molecular Formula

C₁₂H₁₆BNO₆

Molecular Mass

281.06954

Exact Mass

281.10706764

Charge

InChI

InChI=1S/C12H16BNO6/c1-12(2,3)20-11(17)14-9-5-7(10(15)16)4-8(6-9)13(18)19/h4-6,18-19H,1-3H3,(H,14,17)(H,15,16)

InChIKey

DDZVPNHBJRCXEI-UHFFFAOYSA-N

Canonic Smiles

O=C(OC(C)(C)C)Nc1cc(cc(c1)C(=O)O)B(O)O

Isomeric Smiles

B(c1cc(cc(c1)C(=O)O)NC(=O)OC(C)(C)C)(O)O

Calculated Properties

JChem

Acid pKa

3.8019898

H Acceptors

H Donor

LogD (pH = 5.5)

0.2378793

LogD (pH = 7.4)

-1.418803

Log P

1.9403

Molar Refractivity

68.1519

Polarizability

27.056438

Polar Surface Area

116.09

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

3-Amino-5-carboxybenzeneboronic acid, N-BOC protected 98%3-(Boc-amino)-5-carboxybenzeneboronic acid3-(Boc-氨基)-5-羧基苯硼酸3-(Boc-amino)-5-carboxyphenylboronic acid3-Borono-5-(tert-butoxycarbonylamino)benzoic acid3-Borono-5-((tert-butoxycarbonyl)amino)benzoic acid

IUPAC Traditional name

3-[(tert-butoxycarbonyl)amino]-5-(dihydroxyboranyl)benzoic acid

IUPAC name

3-{[(tert-butoxy)carbonyl]amino}-5-(dihydroxyboranyl)benzoic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD08689482

CAS Number

913835-72-0

PubChem SID

162074688