[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol

HCID 776757

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 18881-17-9
Standard-SMILES: OC[C@@H]1Cc2ccccc2CN1
InChIKey: ZSKDXMLMMQFHGW-JTQLQIEISA-N
Summenformel: C10H13NO
Durchschnittliche Molmasse: 163,22 g/mol
Monoisotopische Masse: 163,09971404

Namen und Bezeichner

Bevorzugter Name: [(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
IUPAC: [(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
Englischer Name: (S)-1,2,3,4-TETRAHYDROISOQUINOLINE-3-METHANOL
Summenformel: C10H13NO
Molmasse: 163.22

Namen und Synonyme

[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanolZSKDXMLMMQFHGW-JTQLQIEISA-DTXSID30354588(S)-1,2,3,4-Tetrahydro-3-isoquinolinemethanol((3S)-1,2,3,4-tetrahydroisoquinolin-3-yl)methanolRefChem:390077DTXCID00305648626-104-1InChI=1/C10H13NO/c12-7-10-5-8-3-1-2-4-9(8)6-11-10/h1-4,10-12H,5-7H2/t10-/m0/s118881-17-9(S)-1,2,3,4-Tetrahydroisoquinoline-3-methanol(S)-(1,2,3,4-Tetrahydroisoquinolin-3-yl)methanol

Weitere Namen anzeigen

Tic-olin-3-yL)-methanoL(S)-Tetrahydroisoquinolinyl-3-methanol(S)-1,2,3,4-TETRAHYDROISOQUINOLYLMETHAN-3-OL(S)-1,2,3,4-tetrahydroisoquinolne-3-methanol(3S)-1,2,3,4-Tetrahydro-3-isoquinolinemethanol(S)-1,2,3,4-Tetrahydro-3-isoquinolinylmethanol3-HYDROXYMETHYL-1,2,3,4-TETRAHYDROISOQUINOLINE

(3s)-1,2,3,4-tetrahydroisoquinolin-3-ylmethanol(S)-(-)-1,2,3,4-Tetrahydro-3-isoquinolinemethanolMFCD01631316CHEMBL614893-Isoquinolinemethanol, 1,2,3,4-tetrahydro-, (3S)-AC-23785(35)-1,2,3,4-tetrahydroisoquinolin-3-ylmethanol(S)-1,2,3,4-tetrahydroisoquinoline-3-yl-methanol

Datenbank-Bezeichner

CAS: 18881-17-9
PubChem CID: 776757
DTXSID: DTXSID30354588
ChEMBL: CHEMBL61489
EC Number: 626-104-1
Nikkaji: J502.729B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 32,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 149

Physikochemische Eigenschaften

Schmelzpunkt: 114 · 114-116 °C(lit.)
Siedepunkt: 290.31 °C · 290.31°C (rough estimate)
Dichte: 1.0508 · 1.0508 (rough estimate)
Brechungsindex: -97 ° · -97 ° (C=0.2, MeOH)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 14.57 · 14.57±0.10(Predicted)
Aggregatzustand: Crystalline Powder and/or Chunks
Farbe: Off-white
InChI: 1S/C10H13NO/c12-7-10-5-8-3-1-2-4-9(8)6-11-10/h1-4,10-12H,5-7H2/t10-/m0/s1
InChIKey: ZSKDXMLMMQFHGW-JTQLQIEISA-N
SMILES: OC[C@@H]1Cc2ccccc2CN1
CAS Datenbank: 18881 · 18881-17-9(CAS DataBase Reference)

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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.