3-Aminocyclohexanecarboxylic acid

HCID 544887CAS 25912-50-9

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Grundinformationen

Standard-SMILES: NC1CCCC(C(=O)O)C1
InChIKey: CKTUXQBZPWBFDX-UHFFFAOYSA-N
Summenformel: C7H13NO2
Durchschnittliche Molmasse: 143,18 g/mol
Monoisotopische Masse: 143,09462866

Namen und Bezeichner

Bevorzugter Name: 3-Aminocyclohexanecarboxylic acid
IUPAC: 3-aminocyclohexane-1-carboxylic acid
Englischer Name: 3-Aminocyclohexanecarboxylic acid
Summenformel: C7H13NO2
Molmasse: 143.18

Namen und Synonyme

3-Aminocyclohexanecarboxylic acidDTXSID80337826RefChem:497730DTXCID1028891338541-66-125912-50-93-aminocyclohexane-1-carboxylic acidCyclohexanecarboxylic acid, 3-amino-MFCD000595623-aminocyclohexanecarboxylicacid3-aminocyclohexane-carboxylic acidSCHEMBL296453

Weitere Namen anzeigen

1-Amino-3-carboxycyclohexane-Aminocyclohexanecarboxylic acid3-Aminocyclhexanecarboxylic Acid3-aminocyclohexane-1-carboxylicaci3-AMINOCYCLOHEXANECARBOXYLIC ACID 95+%3-Aminocyclohexanecarboxylic Acid 3-Aminocyclohexanecarboxylic acid USP/EP/BP

DTXSID509012703-Amino-cyclohexanecarboxylic acidSTR04646SB13086SB22817(1R,3S)-3-Amino-cyclohexanecarboxylic acid(1S,3R)-3-Amino-cyclohexanecarboxylic acidEN300-62261

Datenbank-Bezeichner

CAS: 25912-50-9、34583-99-8
PubChem CID: 544887
ChEMBL: CHEMBL346013
EC Number: 675-677-4
Nikkaji: J207.928C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -2,2
Polarare Oberfläche (TPSA): 63,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 136

Physikochemische Eigenschaften

Schmelzpunkt: 285 °C · 285 °C
Siedepunkt: 280 · 280.0±33.0 °C(Predicted)
Dichte: 1.133 · 1.133±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Wasserlöslichkeit: Soluble in water
Aggregatzustand: powder to crystal
pka: 4.23 · 4.23±0.13(Predicted)
Farbe: White to Almost white
InChI: InChI=1S/C7H13NO2/c8-6-3-1-2-5(4-6)7(9)10/h5-6H,1-4,8H2,(H,9,10)
InChIKey: CKTUXQBZPWBFDX-UHFFFAOYSA-N
SMILES: C1(C(O)=O)CCCC(N)C1
CAS Datenbank: 25912 · 25912-50-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (92.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (92.9%): Causes serious eye damage [Danger 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+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.；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.