CAS 5194-32-1 2-Methylpyrimidine-5-carboxylic acid (HCID 13670875)

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Basic information

CAS: 5194-32-1
Standard SMILES: Cc1ncc(C(=O)O)cn1
InChIKey: NMGIXZFBQPETOK-UHFFFAOYSA-N
Molecular formula: C6H6N2O2
Average molar mass: 138.12 g/mol
Monoisotopic mass: 138.04292744

Names & identifiers

Preferred name: 2-Methylpyrimidine-5-carboxylic acid
IUPAC: 2-methylpyrimidine-5-carboxylic acid
English name: 2-Methylpyrimidine-5-carboxylic acid
Molecular formula: C6H6N2O2
Molecular weight: 138.12

Names & synonyms

2-methylpyrimidine-5-carboxylic acid5194-32-1DTXSID50546347RefChem:263987DTXCID80497131802-131-62-Methyl-5-pyrimidinecarboxylic acidMFCD082352102-methylpyrimidine-5-carboxylicacidSCHEMBL185619CL19022-methyl-pyrimidine-5-carboxylic acid

Show more names

2-Methyl-5-pyrimidinic acid2-methyl-5-pyrimidine formic acid2-METYL-5-PYRIMIDINECARBOXYLIC ACID2-propyl-pyrimidine-5-carboxylic acid2-Methylpyrimidine-5-carboxylicacid,97%2-Methylpyrimidine-5-carboxylic acid AldrichCPR5-Pyrimidinecarboxylic acid, 2-methyl- (7CI,8CI,9CI)

AKOS000284163CS-W016511AC-3605PS-5721EN300-64298F2167-00215-PYRIMIDINECARBOXYLIC ACID, 2-METHYL-2-methylpyrimidi

Database identifiers

CAS: 5194-32-1
PubChem CID: 13670875
DTXSID: DTXSID50546347
EC Number: 802-131-6
Nikkaji: J284.736A

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 63.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 130

Physicochemical properties

Melting point: 203 · 203-205°C
Boiling point: 292.5 · 292.5±13.0 °C(Predicted)
Density: 1.319 · 1.319±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 2.91 · 2.91±0.10(Predicted)
form: Solid
Appearance: Yellow to orange Solid
Water Solubility: Slightly soluble in water.
InChI: InChI=1S/C6H6N2O2/c1-4-7-2-5(3-8-4)6(9)10/h2-3H,1H3,(H,9,10)
InChIKey: NMGIXZFBQPETOK-UHFFFAOYSA-N
SMILES: C1(C)=NC=C(C(O)=O)C=N1
CAS DataBase Reference: 5194 · 5194-32-1(CAS DataBase Reference)
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 6 · GHS06
Signal word: Warning

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.