3-Amino-p-toluylsure

3-Amino-4-methylbenzoic acid

HCID 75568CAS 2458-12-0

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: Cc1ccc(C(=O)O)cc1N
InChIKey: XKFIFYROMAAUDL-UHFFFAOYSA-N
Summenformel: C8H9NO2
Durchschnittliche Molmasse: 151,16 g/mol
Monoisotopische Masse: 151,06332853

Namen und Bezeichner

Bevorzugter Name: 3-Amino-4-methylbenzoic acid
IUPAC: 3-amino-4-methylbenzoic acid
Lokaler Name: 3-Amino-p-toluylsure
Englischer Name: 3-Amino-4-methylbenzoic acid
Summenformel: C8H9NO2
Molmasse: 151.16

Namen und Synonyme

3-Amino-4-methylbenzoic acid2458-12-03-Amino-p-toluic acidBenzoic acid, 3-amino-4-methyl-2-TOLUIDINE-4-CARBOXYLIC ACIDUNII-BU165505VMDTXSID30179319NSC-597BU165505VMEINECS 219-543-1NSC 597NSC-127033

Weitere Namen anzeigen

Nilotinib Related compound CH-(3)ATL(4)-OHCompound Fr14428H-(3)ABZ(4-ME)-OHNilotinib USP RC CRARECHEM AL BO 10393-Amino-4-methylbenz3-Amino-p-toluylsure3-AMINO-4-TOLUIC ACID

NILOTINIB HYDROCHLORIDE MONOHYDRATE IMPURITY C [EP IMPURITY]NILOTINIB HYDROCHLORIDE MONOHYDRATE IMPURITY C (EP IMPURITY)RefChem:92912DTXCID10101810InChI=1/C8H9NO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H,10,11XKFIFYROMAAUDL-UHFFFAOYSA-NMFCD000077423-Amino-4-Methyl-Benzoic Acid

Datenbank-Bezeichner

CAS: 2458-12-0
PubChem CID: 75568
DTXSID: DTXSID30179319
UNII: BU165505VM
EC Number: 219-543-1
Nikkaji: J1.812K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,3
Polarare Oberfläche (TPSA): 63,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 158

Physikochemische Eigenschaften

Schmelzpunkt: 164 · 164-168 °C (lit.)
Siedepunkt: 273.17 °C · 273.17°C (rough estimate)
Dichte: 1.2023 · 1.2023 (rough estimate)
Brechungsindex: 1.581 · 1.5810 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 4.61 · 4.61±0.10(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: Pink to grayish
Wasserlöslichkeit: Very soluble in water.
BRN: 2082449 · 2082449
Stabilität: Hygroscopic
Major Application: peptide synthesis
InChI: 1S/C8H9NO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H,10,11)
InChIKey: XKFIFYROMAAUDL-UHFFFAOYSA-N
SMILES: Cc1ccc(cc1N)C(O)=O
CAS Datenbank: 2458 · 2458-12-0(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3-Amino-4-methylbenzoic acid(2458-12-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29224995
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden3-Amino-4-methylbenzoic acid, is a raw material used in synthesis. It is also used as an organic intermediate, Pharmaceutical intermediate.