(2,4-Dimethoxypyrimidin-5-yl)boronic acid

HCID 2736209

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 89641-18-9
Standard SMILES: COc1ncc(B(O)O)c(OC)n1
InChIKey: LKGKUACPLXCVOF-UHFFFAOYSA-N
Molecular formula: C6H9BN2O4
Average molar mass: 183.96 g/mol
Monoisotopic mass: 184.06553717

Names & identifiers

Preferred name: (2,4-Dimethoxypyrimidin-5-yl)boronic acid
IUPAC: (2,4-dimethoxypyrimidin-5-yl)boronic acid
English name: 2,4-Dimethoxyprimidine-5-boronic acid
Molecular formula: C6H9BN2O4
Molecular weight: 183.96

Names & synonyms

89641-18-9(2,4-dimethoxypyrimidin-5-yl)boronic acidDTXSID301008905RefChem:394602DTXCID601435735672-292-32,4-Dimethoxypyrimidine-5-boronic acid2,4-Dimethoxyprimidine-5-boronic acid89641-68-9MFCD013189852,4-dimethoxypyrimidin-5-ylboronic acid2,4-dimethoxy-5-pyrimidineboronic acid

Show more names

AKOS BRN-0112RARECHEM AH PB 01012,4-Dimethoxypyrimidine-5-Boro5-Borono-2,3-dimethoxypyrimidine2,4-Dimethoxy-pyrimidine-5-boric acid2,4-DIMETHOXYPRYIMIDINE-5-BORONIC ACID2,4-Dimethoxy-5-Pyrimidine boronic acid(2,6-Dimethoxypyrimidin-5-yl)boronic acid

C6H9BN2O42,4-dimethoxy-5-pyrimidylboronic acid2,4-dimethoxypyrimidine 5-boronic acidAC-26739AS-14904SY0223052,4-dimethoxypyrimidin-5-yl-boronic acid2,4-Dimethoxypyrimidine-5-boronic acid

Database identifiers

CAS: 89641-18-9
PubChem CID: 2736209
DTXSID: DTXSID301008905
EC Number: 672-292-3
Nikkaji: J3.010.393I

Properties

Computed structural properties

Topological polar surface area: 84.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 160

Physicochemical properties

Melting point: 113 · 113-117 °C
Boiling point: 420.6 · 420.6±55.0 °C(Predicted)
Density: 1.33 · 1.33±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 5.62 · 5.62±0.58(Predicted)
form: powder to crystal
color: White to Almost white
InChI: InChI=1S/C6H9BN2O4/c1-12-5-4(7(10)11)3-8-6(9-5)13-2/h3,10-11H,1-2H3
InChIKey: LKGKUACPLXCVOF-UHFFFAOYSA-N
SMILES: B(C1=CN=C(OC)N=C1OC)(O)O
CAS DataBase Reference: 89641 · 89641-18-9(CAS DataBase Reference)
UNSPSC Code: 12352103 · 12352103
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
Hazard Codes: Xi
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: IRRITANT, KEEP COLD
HS Code: 2933599590 · 2933599590
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (20%)

Safety data

wgk: 3
hs_code: 2933599590
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
hazard_class: IRRITANT, KEEP COLD
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H332-H335
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications

Uses2,4-Dimethoxypyrimidine-5-boronic acid is a biochemical reagent that can be used as a biological material or organic compound for life science related research.

General DescriptionMay contain varying amounts of anhydride