Grundinformationen
- Standard-SMILES
Cc1cc(=O)[nH]c(N)n1- InChIKey
KWXIPEYKZKIAKR-UHFFFAOYSA-N- Summenformel
- C5H7N3O
- Durchschnittliche Molmasse
- 125,13 g/mol
- Monoisotopische Masse
- 125,05891186
Namen und Bezeichner
- Bevorzugter Name
- 2-Amino-6-methylpyrimidin-4-one
- IUPAC
- 2-amino-4-methyl-1H-pyrimidin-6-one
- Lokaler Name
- 2-Amino-6-methylpyrimidin-4-ol
- Englischer Name
- 2-Amino-6-methyl-4-pyrimidinol
- Summenformel
- C5H7N3O
- Molmasse
- 125.13
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
3977-29-5- PubChem CID
- 135402055
- DTXSID
DTXSID90192847- ChEMBL
CHEMBL391757- ChEBI
CHEBI:499903- UNII
- K7ZA6H32G8
- EC Number
- 223-612-1
- Nikkaji
- J2.204G
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,9
- Polarare Oberfläche (TPSA)
- 67,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 204
Physikochemische Eigenschaften
- Schmelzpunkt
- 300 °C · >300 °C (lit.)
- Siedepunkt
- 232.57 °C · 232.57°C (rough estimate)
- Dichte
- 1.2602 · 1.2602 (rough estimate)
- Brechungsindex
- 1.619 · 1.6190 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- Löslichkeit
- Aqueous Base (Sparingly), DMSO (Slightly)
- Aggregatzustand
- Powder
- pka
- 10.03 · 10.03±0.50(Predicted)
- Farbe
- White to cream
- BRN
- 3531 · 3531
- InChI
- InChI=1S/C5H7N3O/c1-3-2-4(9)8-5(6)7-3/h2H,1H3,(H3,6,7,8,9)
- InChIKey
- KWXIPEYKZKIAKR-UHFFFAOYSA-N
- SMILES
- C1(N)=NC(C)=CC(=O)N1
- CAS Datenbank
- 3977 · 3977-29-5(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · Pyrimidine, 2-amino-4-hydroxy-6-methyl- (keto form)(3977-29-5)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 57.1% (4 of 7) of all reports.
Warning
H315 (42.9%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (42.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (28.6%): 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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 4 of 7 reports by companies.;There are 3 notifications provided by 3 of 7 reports by companies with hazard statement code(s).;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.
Gefahrenhinweise
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29335990
- RTECS-Nr.
- UW7362250
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 24/25-36/37/39-26-22
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
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Ergänzende Hinweise
DefinitionChEBI: An aminopyrimidine compound having its amino group at position 2 and hydroxy and methyl substituents at positions 4 and 6 respectively.
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