CAS 1034924-06-5 2-Methylpyrimidine-5-boronic acid (HCID 45787274)

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Basic information

CAS: 1034924-06-5
Standard SMILES: Cc1ncc(B(O)O)cn1
InChIKey: BTJLWJOEZRVRNL-UHFFFAOYSA-N
Molecular formula: C5H7BN2O2
Average molar mass: 137.93 g/mol
Monoisotopic mass: 138.0600576

Names & identifiers

Preferred name: 2-Methylpyrimidine-5-boronic acid
IUPAC: (2-methylpyrimidin-5-yl)boronic acid
English name: (2-METHYLPYRIMIDIN-5-YL)BORONIC ACID
Molecular formula: C5H7BN2O2
Molecular weight: 137.93

Names & synonyms

2-METHYLPYRIMIDINE-5-BORONIC ACIDRefChem:476248802-156-2(2-Methylpyrimidin-5-yl)boronic acid1034924-06-52-methylpyrimidin-5-ylboronic acidMFCD07375144SCHEMBL154802(2-METHYL-5-PYRIMIDINYL)-BORONIC ACID2-Methylpyrimidin-5-boronic acidDTXSID00671658(2-methyl-5-pyrimidinyl)boronic acid

Show more names

JACS-1034924-06-5Methylpyrimidine-5-boronic acid(2-Methylpyrimidin-5-yl)boronicaci2-Methylpyrimidine-5-boronic acid 96%2-methylpyrimidin-5-yl-5-boronic acidB-(2-Methyl-5-pyrimidinyl)boronic acidB-(2-Methylpyrimidin-5-yl)boronic acid

BTJLWJOEZRVRNL-UHFFFAOYBTJLWJOEZRVRNL-UHFFFAOYSA-N(2-Methylpyrimidin-5-yl)boronicacidAKOS006287051PB29430DA-16087DS-13107SY025035

Database identifiers

CAS: 1034924-06-5
PubChem CID: 45787274
DTXSID: DTXSID00671658
EC Number: 802-156-2
Nikkaji: J3.798.828F

Properties

Computed structural properties

Topological polar surface area: 66.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 104

Physicochemical properties

Boiling point: 308.3 · 308.3±34.0 °C(Predicted)
Density: 1.26 · 1.26
storage temp.: 2 · Inert atmosphere,2-8°C
pka: 5.48 · 5.48±0.11(Predicted)
form: solid
color: white
InChI: InChI=1S/C5H7BN2O2/c1-4-7-2-5(3-8-4)6(9)10/h2-3,9-10H,1H3
InChIKey: BTJLWJOEZRVRNL-UHFFFAOYSA-N
SMILES: B(C1=CN=C(C)N=C1)(O)O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P271-P280
HS Code: 2933599590 · 2933599590

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.