Methyl 6-aminohexanoate hydrochloride

HCID 11499324CAS 1926-80-3

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: COC(=O)CCCCCN.Cl
InChIKey: YSLDOTFAFZJPOC-UHFFFAOYSA-N
Summenformel: C7H16ClNO2
Durchschnittliche Molmasse: 181,66 g/mol
Monoisotopische Masse: 181,08695643

Namen und Bezeichner

Bevorzugter Name: Methyl 6-aminohexanoate hydrochloride
IUPAC: methyl 6-aminohexanoate;hydrochloride
Englischer Name: METHYL 6-AMINOCAPROATE HYDROCHLORIDE
Summenformel: C7H16ClNO2
Molmasse: 181.66

Namen und Synonyme

Methyl 6-aminohexanoate hydrochloride1926-80-3DTXSID60467594RefChem:356255DTXCID90418413692-998-5Methyl 6-aminocaproate hydrochlorideMFCD00035455Methyl 6-aminocappoate hydrochloridemethyl 6-aminohexanoate;hydrochlorideHexanoic acid, 6-amino-, methyl ester, hydrochloride (1:1)SCHEMBL134133

Weitere Namen anzeigen

Ahx-ome.HCLTIMTEC-BB SBB003739METHYL 6-AMINOCAPROATE6-aminohexanoate hydrochlorideMethyl 6-aMinocapte hydrochlorideAminocaproic Acid Impurity 18 Hydrochloride

METHYL 6-AMINOHEXANOATE HCLSY0258816-aminocaproic acid methyl ester hydrochloride6-aminohexanoic acid methylester hydrochloride6-aminohexanoic acid methyl ester hydrochloride6-Amino-hexanoic acid methyl ester hydrochlorideZ57012282Hexanoic acid, 6-amino-, methyl ester, hydrochloride

Datenbank-Bezeichner

CAS: 1926-80-3
PubChem CID: 11499324
DTXSID: DTXSID60467594
EC Number: 692-998-5

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 52,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 6
Schwere Atome: 11
Formalladung: 0
Komplexität: 93,6

Physikochemische Eigenschaften

Schmelzpunkt: 117 · 117-124 °C
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
Farbe: White to Off-White
BRN: 3687692 · 3687692
Major Application: peptide synthesis
InChI: 1S/C7H15NO2.ClH/c1-10-7(9)5-3-2-4-6-8;/h2-6,8H2,1H3;1H
InChIKey: YSLDOTFAFZJPOC-UHFFFAOYSA-N
SMILES: Cl.COC(=O)CCCCCN

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (97.5%)

Sicherheitsdaten

F: 3
wgk: 3
risk_code: 22-36
hazard_code: Xn
safety_code: 26
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenMethyl 6-aminohexanoate is used as a reagent to synthesize straight chain hydroxamates, compounds that act as inhibitors of Human Histone Deacetylase (HDAC) that have the potential to treat cancer. Methyl 6-aminohexanoate is also sometimes used as a spacer unit for peptide synthesis.