1,1-Cyclohexanediacetic acid monoamide
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Grundinformationen
- CAS
99189-60-3- Standard-SMILES
NC(=O)CC1(CC(=O)O)CCCCC1- InChIKey
QJGSJXLCJRXTRY-UHFFFAOYSA-N- Summenformel
- C10H17NO3
- Durchschnittliche Molmasse
- 199,25 g/mol
- Monoisotopische Masse
- 199,1208434
Namen und Bezeichner
- Bevorzugter Name
- 1,1-Cyclohexanediacetic acid monoamide
- IUPAC
- 2-[1-(2-amino-2-oxoethyl)cyclohexyl]acetic acid
- Englischer Name
- 1,1-Cyclohexanediacetic acid mono amide
- Summenformel
- C10H17NO3
- Molmasse
- 199.25
Namen und Synonyme
99189-60-31,1-Cyclohexanediacetic acid monoamide2-(1-(2-amino-2-oxoethyl)cyclohexyl)acetic acid2-[1-(2-amino-2-oxoethyl)cyclohexyl]acetic acidCyclohexaneacetic acid, 1-(2-amino-2-oxoethyl)-Q2L6GJL8MXDTXSID70349837RefChem:71000DTXCID10300907449-430-4619-402-8EC 619-402-8
Weitere Namen anzeigen
CAMCAM (1,1-Cyclohexane diacetic acid monoamide)CAMIPHKDCALMCALM1
UNII-Q2L6GJL8MX1,1-CYCLOHEXANEDIACETIC ACID MONO AMIDEMFCD02181086[1-(2-amino-2-oxoethyl)cyclohexyl]acetic acid2-(1-CARBAMOYLMETHYL-CYCLOHEXYL)-ACETAMIDE3,3-Pentamethyleneglutaramic acid2-[(carbamoylmethyl)cyclohexyl]acetic acid1-(Carbamoylmethyl)cyclohexaneacetic Acid
Datenbank-Bezeichner
- CAS
99189-60-3- PubChem CID
- 665664
- DTXSID
DTXSID70349837- ChEMBL
CHEMBL1342567- UNII
- Q2L6GJL8MX
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 1,2
- Polarare Oberfläche (TPSA)
- 80,4 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 232
Physikochemische Eigenschaften
- Schmelzpunkt
- 141 · 141-146 °C (lit.)
- Siedepunkt
- 443.6 · 443.6±18.0 °C(Predicted)
- Dichte
- 1.135 · 1.135±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 4.72 · 4.72±0.10(Predicted)
- Farbe
- White to Off-White
- Biologische Quelle
- human
- InChI
- InChI=1S/C10H17NO3/c11-8(12)6-10(7-9(13)14)4-2-1-3-5-10/h1-7H2,(H2,11,12)(H,13,14)
- InChIKey
- QJGSJXLCJRXTRY-UHFFFAOYSA-N
- SMILES
- C1(CC(N)=O)(CC(O)=O)CCCCC1
- LogP
- 0.73 at · 0.73 at 22℃ and pH3
- CAS Datenbank
- 99189 · 99189-60-3(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 75% (3 of 4) of all reports.
Warning
H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (25%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (25%): 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 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 3 of 4 reports by companies.；There is 1 notification provided by 1 of 4 reports by companies with hazard statement code(s).；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.
Gefahrenhinweise
Regulatory Information
Status: Active Update: 25-02-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/4682；Status: Active Update: 15-10-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/1514；Status: Active Update: 26-02-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/4730；Status: Active Update: 11-03-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/9826
Status: Active Update: 01-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/4661
Hazard Classes and CategoriesSkin Irrit. 2 (25%)；Eye Irrit. 2A (25%)；STOT SE 3 (25%)
Chemie und Industrie
Anwendungen
Verwenden1,1-Cyclohexanediacetic acid monoamide is an impurity of Gabapentin (G117250), an amino acid structurally related to γ-Aminobutyric Acid (GABA), designed to cross the blood brain barrier.Gabapentin is used as an anticonvulsant.
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