Methyl 5-amino-2-hydroxybenzoate

HCID 135127CAS 42753-75-3

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: COC(=O)c1cc(N)ccc1O
InChIKey: MXUHMQZOATZRIK-UHFFFAOYSA-N
Summenformel: C8H9NO3
Durchschnittliche Molmasse: 167,16 g/mol
Monoisotopische Masse: 167,05824315

Überblick

structure given in first source

Namen und Bezeichner

Bevorzugter Name: Methyl 5-amino-2-hydroxybenzoate
IUPAC: methyl 5-amino-2-hydroxybenzoate
Englischer Name: Methyl 5-aminosalicylate
Summenformel: C8H9NO3
Molmasse: 167.16

Namen und Synonyme

Methyl 5-amino-2-hydroxybenzoate42753-75-3Methyl 5-aminosalicylateDTXSID10195416RefChem:157671DTXCID20117907626-244-3MFCD01317557C8H9NO35-Amino-2-hydroxybenzoic acid methyl estermethyl 5-amino-2-hydroxy-benzoateMesalazine Methyl Ester

Weitere Namen anzeigen

5-Aminomethylsalicylate5-aminomethylsalicylicacidMethyl 5-aminosalicylate 97%5-Aminosalicylic methyl esterMETHYL 5-AMINOMETHYLSALICYLATE5-amino-salicylicacimethylester5-AMINO SALICYLIC ACID METHYL ESTER

SY0607173-amino-6-hydroxy-benzoic-acid-methyl esterMethyl m-aminosalicylateBRN 2803211Benzoic acid, 5-amino-2-hydroxy-, methyl ester5-Amino-2-hydroxybenzoic acid methyl ester; 5-Amino-2-hydroxybenzoic acid methyl ester; Methyl 2-hydroxy-5-aminobenzoate; Methyl 5-amino-2-hydroxybenzoate; Methyl 5-aminosalicylate; Methyl m-aminosalicylateAM86964Salicylic acid, 5-amino-, methyl ester

Datenbank-Bezeichner

CAS: 42753-75-3
PubChem CID: 135127
DTXSID: DTXSID10195416
EC Number: 626-244-3
Nikkaji: J89.490G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 72,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 172

Physikochemische Eigenschaften

Schmelzpunkt: 95 · 95-99 °C (lit.)
Siedepunkt: 319.2 · 319.2±27.0 °C(Predicted)
Dichte: 1.305 · 1.305±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 10.02 · 10.02±0.18(Predicted)
Farbe: Pale Yellow to Brown
InChI: 1S/C8H9NO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,9H2,1H3
InChIKey: MXUHMQZOATZRIK-UHFFFAOYSA-N
SMILES: COC(=O)c1cc(N)ccc1O
CAS Datenbank: 42753 · 42753-75-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 2
hs_code: 2922500090
RTECS-Nr.: VO1683100
risk_code: 22-36/37/38-43
hazard_code: Xn
safety_code: 26
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3