2-Aminopyrimidine-5-boronic acid

Product Information

Molecular Formula:
C4H6BN3O2
Molecular Weight:
138.92
Description
May contain varying amounts of anhydride.
Synonyms
2-Amino-pyrimidine-5-boronic acid; 2-aminopyrimidin-5-ylboronic acid; 2-Amino-5-pyrimidineboronic acid; MFCD07375147; 2-AMINOPYRIMIDIN-5-YL-5-BORONIC ACID; AK-62138; ACMC-209rmr
IUPAC Name
(2-aminopyrimidin-5-yl)boronic acid
Canonical SMILES
B(C1=CN=C(N=C1)N)(O)O
InChI
InChI=1S/C4H6BN3O2/c6-4-7-1-3(2-8-4)5(9)10/h1-2,9-10H,(H2,6,7,8)
InChI Key
CGHYQZASLKERLV-UHFFFAOYSA-N
Boiling Point
487.0±55.0 ℃ (Predicted)
Melting Point
206-211 ℃
Purity
> 98 % (HPLC)
Density
1.440±0.10 g/cm3 (Predicted)
Solubility
Slightly soluble in DMSO (Heated), Methanol (Heated)
Appearance
Off-white solid
Storage
2-8 ℃ under inert atmosphere
LogP
-1.68020

Safety Information

Hazards
H315 - H319 - H335
Precautionary Statement
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word
Warning

Computed Properties

Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
1
Exact Mass
139.0553066 g/mol
Monoisotopic Mass
139.0553066 g/mol
Topological Polar Surface Area
92.3Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
105
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

Publication Number Title Priority Date
CN-113735864-A D-benzothiadiazole-TB (-D) derivative and synthetic method and application thereof 2021-07-30
WO-2022054335-A1 Photocatalyst complex 2020-09-11
JP-2022038301-A Solid composition and its production method 2020-08-26
WO-2022044422-A1 Solid composition and method for producing same 2020-08-26
CN-111848629-A mTOR/HDAC dual inhibitor and application thereof 2020-07-15
CN-111848629-B mTOR/HDAC dual inhibitor and application thereof 2020-07-15
WO-2021249913-A1 2'-(quinolin-3-yl)-5',6'-dihydrospiro[azetidine-3,4'-pyrrolo[1,2-b]pyrazole]-1-carboxylate derivatives and related compounds as map4k1 (hpk1) inhibitors for the treatment of cancer 2020-06-09
WO-2021249913-A9 2'-(quinolin-3-yl)-5',6'-dihydrospiro[azetidine-3,4'-pyrrolo[1,2-b]pyrazole]-1-carboxylate derivatives and related compounds as map4k1 (hpk1) inhibitors for the treatment of cancer 2020-06-09
WO-2021243421-A1 Dual kinase-bromodomain inhibitors 2020-06-05
WO-2021235024-A1 Composition and method for producing same 2020-05-21
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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