3-Isoquinolinecarboxylic acid hydrate

HCID 2736704

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Grundinformationen

CAS: 203626-75-9
Standard-SMILES: O.O=C(O)c1cc2ccccc2cn1
InChIKey: IXFLTVWYYQIVRB-UHFFFAOYSA-N
Summenformel: C10H9NO3
Durchschnittliche Molmasse: 191,18 g/mol
Monoisotopische Masse: 191,05824315

Namen und Bezeichner

Bevorzugter Name: 3-Isoquinolinecarboxylic acid hydrate
IUPAC: isoquinoline-3-carboxylic acid;hydrate
Englischer Name: Isoquinoline-3-carboxylic acid
Summenformel: C10H7NO2
Molmasse: 173.17

Namen und Synonyme

3-Isoquinolinecarboxylic acid hydrateIsoquinoline-3-carboxylic acid monohydrateRefChem:502872622-004-7678-560-6Isoquinoline-3-carboxylic Acid Hydrate203626-75-9MFCD00167216isoquinoline-3-carboxylic acid;hydrate3-Isoquinolinecarboxylic acid, hydrate3-Isoquinolinecarboxylic acid, hydrate (1:1)Isoquinoline-3-carboxylic acid hydrate(1:x)

Weitere Namen anzeigen

AKOS BB-8838CAS:203626-75-9RARECHEM AL BO 13203-Isoquinolinecarboxylic acid1-hydroxyisoquinoline-3-carboxylic acidIsoquinoline-3-carboxylic acid hydrate 97%Isoquinoline-3-carboxylicAcidMonohydrate>Isoquinoline-3-carboxylic acid hydrate ,99%3-ISOQUINOLINECARBOXYLIC ACID HYDRATE, 9 9%Isoquinoline-3-carboxylicacidmonohydrate97%

SCHEMBL12013203-IsoquinolinecarboxylicAcidHydrateisoquinoline 3-carboxylic acid hydrate3-Isoquinolinecarboxylic acid hydrate, 99%F2191-00153-Isoquinolinecarboxylic acid hydrate (1:1)A814490orb3031588

Datenbank-Bezeichner

CAS: 203626-75-9、207399-25-5
PubChem CID: 2736704
DTXSID: DTXSID60371541
EC Number: 622-004-7、678-560-6

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 51,2 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 205

Physikochemische Eigenschaften

Schmelzpunkt: 166 · 166-168 °C(lit.)
storage temp.: 2 · 2-8°C
Aggregatzustand: powder to crystal
Farbe: White to Light yellow to Light orange
InChI: InChI=1S/C10H7NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H,12,13)
InChIKey: KVMMIDQDXZOPAB-UHFFFAOYSA-N
SMILES: C12C=CC=CC1=CN=C(C(=O)O)C=2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.