5-Fluoro-3-pyridinamine

HCID 574450CAS 210169-05-4

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Grundinformationen

Standard-SMILES: Nc1cncc(F)c1
InChIKey: ZRORIJXOWXYPMO-UHFFFAOYSA-N
Summenformel: C5H5FN2
Durchschnittliche Molmasse: 112,1 g/mol
Monoisotopische Masse: 112,04367638

Namen und Bezeichner

Bevorzugter Name: 5-Fluoro-3-pyridinamine
IUPAC: 5-fluoropyridin-3-amine
Englischer Name: 3-Amino-5-fluoropyridine
Summenformel: C5H5FN2
Molmasse: 112.11

Namen und Synonyme

5-fluoropyridin-3-amine210169-05-45-Fluoro-3-pyridinamineT287Q2D5WGDTXSID10943318RefChem:1072928DTXCID3013716893-Amino-5-fluoropyridine5-Amino-3-fluoropyridine3-Pyridinamine, 5-fluoro-462652-33-1(5-Fluoropyridin-3-yl)amine

Weitere Namen anzeigen

3-PyridinaMine,5-fluoro-3-Amine-5-fluoro-pyridin3-AMine-5-fluoro-pyridine3-Amino-5-fluoropyridine >3-aMino -5-fluorine pyridine3-AMINO-5-FLUOROPYRIDINE 97%

MFCD002340735-fluoro-pyridin-3-ylamineCS-W008078AC-9568Z12016199105-fluoro-3-pyridylamine3-FLUORO-5-AMINOPYRIDINE5-FLUOROPYRIDIN-3-YLAMINE

Datenbank-Bezeichner

CAS: 210169-05-4
PubChem CID: 574450
DTXSID: DTXSID10943318
UNII: T287Q2D5WG
EC Number: 664-255-5

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,3
Polarare Oberfläche (TPSA): 38,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 8
Formalladung: 0
Komplexität: 76,8

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: 86 °C · 86°C
Siedepunkt: 232.7 · 232.7±20.0 °C(Predicted)
Dichte: 1.257 · 1.257±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Aggregatzustand: powder to crystal
pka: 3.74 · 3.74±0.20(Predicted)
Farbe: Light orange to Yellow to Green
InChI: InChI=1S/C5H5FN2/c6-4-1-5(7)3-8-2-4/h1-3H,7H2
InChIKey: ZRORIJXOWXYPMO-UHFFFAOYSA-N
SMILES: C1=NC=C(F)C=C1N
CAS Datenbank: 210169 · 210169-05-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (93.5%): Harmful if swallowed [Warning Acute toxicity, oral]

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)

Aggregated GHS information provided per 46 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (93.5%)

Sicherheitsdaten

wgk: 3
hs_code: 2933399990
risk_code: 20/21/22-36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36-36/37
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3-amino-5-fluoropyridine is an important intermediate mainly used in medicine and organic synthesis. It is used to synthesize Ivosidenib. Ivosidenib is an isocitrate dehydrogenase-1 inhibitor used to treat acute myeloid leukemia and cholangiocarcinoma in adults.

Darstellung · 1 Eintrag

synthetischesynthesis of 3-Amino-5-fluoropyridine: A solution of 3-amino-2,4,6-tribromo-5-fluoropyridine (23c) (0.9 g, 2.6 mmol), triethylamine (1.1 cm3, 7.9 mmol), palladium catalyst (0.1 g of 5% Pd-C catalyst) and DCM (15 cm3) was hydrogenated on a Parr apparatus for 18 h. Water (20 cm3) was added and the mixture filtered and extracted into DCM. The DCM solution was dried (MgS04) and evaporated giving 3-amino-5-fluoropyridine (0.3 g, >95% ), m.p. 86 ·c (from DCM) (Found: C, 53.6; H, 4.6; N, 25.0. C5H5FN2 requires C, 53.6; H, 4.5 N, 25.0%);IR spectrum no. 9; mass spectrum no. 5; nmr spectrum no. 29.