CAS 1032758-88-5|2-(tert-butoxycarbonylamino)pyrimidine-5-boronic acid, pinacol ester|tert-butyl N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]carbamate|tert-butyl N-[5-(tetramethyl-1,3,2...

General Information

Structure

Molecular Formula

C₁₅H₂₄BN₃O₄

Molecular Mass

321.17976

Exact Mass

321.18598666

Charge

InChI

InChI=1S/C15H24BN3O4/c1-13(2,3)21-12(20)19-11-17-8-10(9-18-11)16-22-14(4,5)15(6,7)23-16/h8-9H,1-7H3,(H,17,18,19,20)

InChIKey

XICHESWFGOSKMN-UHFFFAOYSA-N

Canonic Smiles

O=C(OC(C)(C)C)Nc1ncc(cn1)B1OC(C(O1)(C)C)(C)C

Isomeric Smiles

n1c(ncc(c1)B1OC(C(O1)(C)C)(C)C)NC(=O)OC(C)(C)C

Calculated Properties

JChem

Acid pKa

13.415943

H Acceptors

H Donor

LogD (pH = 5.5)

3.2320998

LogD (pH = 7.4)

3.2320995

Log P

3.2321

Molar Refractivity

82.6156

Polarizability

33.351128

Polar Surface Area

82.57

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

2-(tert-butoxycarbonylamino)pyrimidine-5-boronic acid, pinacol ester2-Aminopyrimidine-5-boronic acid, pinacol ester, 2-BOC protected2-(tert-Butoxycarbonylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine2-(tert-Butoxycarbonylamino)pyrimidine-5-boronic acid, pinacol ester

IUPAC Traditional name

tert-butyl N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]carbamate

IUPAC name

tert-butyl N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]carbamate

Names and Identifiers

Registration numbers

CAS Number

1032758-88-5

PubChem SID

162042817

PubChem CID

17750223