5-amino-1-methyl-1H-pyrazole-4-carboxylic acid

HCID 313342CAS 4058-91-7

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Grundinformationen

Standard-SMILES: Cn1ncc(C(=O)O)c1N
InChIKey: NVRCXLPKLCKSSN-UHFFFAOYSA-N
Summenformel: C5H7N3O2
Durchschnittliche Molmasse: 141,13 g/mol
Monoisotopische Masse: 141,05382646

Namen und Bezeichner

Bevorzugter Name: 5-amino-1-methyl-1H-pyrazole-4-carboxylic acid
IUPAC: 5-amino-1-methylpyrazole-4-carboxylic acid
Englischer Name: 1H-Pyrazole-4-carboxylicacid,5-amino-1-methyl-(9CI)
Summenformel: C5H7N3O2
Molmasse: 141.13

Namen und Synonyme

5-amino-1-methyl-1H-pyrazole-4-carboxylic acidDTXSID10310440RefChem:532033DTXCID30261566692-031-74058-91-75-Amino-1-methylpyrazole-4-carboxylic acidMFCD00973833SCHEMBL535661STK936436AKOS001312264AC-3059

Weitere Namen anzeigen

EOS-618075-Amino-4-carboxy-1-methyl-1H-pyrazole5-Amino-1-methylpyrazole-4-carboxylicAci5-azanyl-1-methyl-pyrazole-4-carboxylic acid5-AMino-1-Methyl-1H-pyrazole-4-carboxylic acid Methyl ester1H-Pyrazole-4-carboxylicacid,5-amino-1-methyl-(9CI) USP/EP/BP

AS-5653MB01617SY0037111H-Pyrazole-4-carboxylic acid, 5-amino-1-methyl-1H-Pyrazole-4-carboxylicacid,5-amino-1-methyl-(9CI)NSC2272305-amino-1-methyl-pyrazole-4-carboxylic acid5-amino-1-methyl-1H-Pyrazole-4-carboxylicacid

Datenbank-Bezeichner

CAS: 4058-91-7
PubChem CID: 313342
DTXSID: DTXSID10310440
EC Number: 692-031-7

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0
Polarare Oberfläche (TPSA): 81,1 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 150

Physikochemische Eigenschaften

Siedepunkt: 371.3 · 371.3±27.0 °C(Predicted)
Dichte: 1.56 · 1.56±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 4.62 · 4.62±0.10(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.