tert-butyl 4-hydroxy-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate
Grundinformationen
- CAS
1142188-60-0- Standard-SMILES
CC(C)(C)OC(=O)N1CCc2c(nc[nH]c2=O)C1- InChIKey
UHNCQJLEINZUNT-UHFFFAOYSA-N- Summenformel
- C12H17N3O3
- Durchschnittliche Molmasse
- 251,28 g/mol
- Monoisotopische Masse
- 251,12699141
Namen und Bezeichner
- Bevorzugter Name
- tert-butyl 4-hydroxy-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate
- IUPAC
- tert-butyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
- Englischer Name
- tert-butyl 4-oxo-3,4,5,6-tetrahydropyrido[3,4-d]pyriMidine-7(8H)-carboxylate
- Summenformel
- C12H17N3O3
- Molmasse
- 251.28
Namen und Synonyme
1142188-60-0tert-butyl 4-hydroxy-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxylatetert-butyl 4-hydroxy-5H,6H,7H,8H-pyrido(3,4-d)pyrimidine-7-carboxylateRefChem:894071829-413-1TERT-BUTYL 4-HYDROXY-5,6-DIHYDROPYRIDO[3,4-D]PYRIMIDINE-7(8H)-CARBOXYLATEtert-Butyl 4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxylateMFCD11869803tert-butyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylatePyrido[3,4-d]pyrimidine-7(3H)-carboxylic acid, 4,5,6,8-tetrahydro-4-oxo-, 1,1-dimethylethyl ester7-Boc-4-hydroxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine7-Boc-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
Weitere Namen anzeigen
Seco-Duocarmycin TMUHNCQJLEINZUNT-UHFFFAOYSA-Ntert-butyl 4-hydroxy-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxylate
tert-butyl 4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate4-hydroxy-5,8-dihydro-6H-pyrido[3,4-d]pyrimidine-7-carboxylic acid tert-butyl ester4-oxo-4,5,6,8-tetrahydro-3H-pyrido[3,4-d]pyrimidine-7-carboxylic acid tert-butyl estertert-butyl 4-oxo-3,4,5,6-tetrahydropyrido[3,4-d]pyrimidine-7(8H)-carboxylateMFCD14706082SCHEMBL2795751SCHEMBL9951760SVB18860
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0
- Polarare Oberfläche (TPSA)
- 71 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 18
- Formalladung
- 0
- Komplexität
- 446
Physikochemische Eigenschaften
- Siedepunkt
- 389.1 · 389.1±52.0 °C(Predicted)
- Dichte
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 1.1 · 1.10±0.20(Predicted)
- InChI
- InChI=1S/C12H17N3O3/c1-12(2,3)18-11(17)15-5-4-8-9(6-15)13-7-14-10(8)16/h7H,4-6H2,1-3H3,(H,13,14,16)
- InChIKey
- UHNCQJLEINZUNT-UHFFFAOYSA-N
- SMILES
- C1NC(=O)C2CCN(C(OC(C)(C)C)=O)CC=2N=1
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Sicherheitsdaten
- Alarmwort
- Warnung
- Gefahrenhinweise
- Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302
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