Methyl 5-bromopyrimidine-2-carboxylate (HCID 45790831)

Names & identifiers

Preferred name: Methyl 5-bromopyrimidine-2-carboxylate
IUPAC: methyl 5-bromopyrimidine-2-carboxylate
English name: Methyl-5-bromo-2 pyrimidine carboxylate
Molecular formula: C6H5BrN2O2
Molecular weight: 217.02

Names & synonyms

Methyl 5-Bromopyrimidine-2-carboxylate89581-38-4DTXSID90672336RefChem:356033DTXCID90623085676-315-8Methyl 5-bromopyrimidine-2-carboxyateMFCD11111606METHYL-5-BROMO-2 PYRIMIDINE CARBOXYLATE5-BROMO-PYRIMIDINE-2-CARBOXYLIC ACID METHYL ESTER5-bromopyrimidine-2-carboxylic acid methyl esterAKOS005256601

Show more names

5-Bromopyrimidine-2-carboxylateMethyl 5-bromopyrimidine-2- carboxylate, 98%5-BroMopyriMidin-2-carboxylic acid Methyl ester5-Bromo-2-pyrimidinecarboxylic acid methyl esterMethyl-5-bromo-2 pyrimidine carboxylate ISO 9001：2015 REACH5-Bromo-2-(methoxycarbonyl)pyrimidine, 5-Bromo-2-(methoxycarbonyl)-1,3-diazine

PB26634DS-11005SY0068062-PYRIMIDINECARBOXYLIC ACID, 5-BROMO-, METHYL ESTERmethyl?5-bromopyrimidine-2-carboxylateFT-0689758XILAKTMDKMVJQV-UHFFFASCHEMBL658257

Database identifiers

CAS: 89581-38-4
PubChem CID: 45790831
DTXSID: DTXSID90672336
EC Number: 676-315-8

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 52.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 146

Physicochemical properties

Melting point: 149 °C · 149°C(lit.)
Boiling point: 314.4 · 314.4±34.0 °C(Predicted)
Density: 1.669 · 1.669
storage temp.: Inert atmosphere,Room Temperature
solubility: soluble in Methanol
pka: -2.81 · -2.81±0.22(Predicted)
form: Solid
color: White
InChI: InChI=1S/C6H5BrN2O2/c1-11-6(10)5-8-2-4(7)3-9-5/h2-3H,1H3
InChIKey: XILAKTMDKMVJQV-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=NC=C(Br)C=N1
CAS DataBase Reference: 89581 · 89581-38-4
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
HS Code: 29335990 · 29335990

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (20%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (20%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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.；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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (20%)；Acute Tox. 4 (20%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (20%)；STOT SE 3 (100%)

Safety data

hs_code: 29335990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses5-Bromopyrimidine-2-carboxylic Acid Methyl Ester is used in the study of metabotropic glutamate receptor 5 (mGlu5) positive allosteric modulators (PAMs).