DL-3-Aminobuttersure

Beta-Aminobutyric Acid

HCID 10932

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Grundinformationen

CAS: 2835-82-7
Standard-SMILES: CC(N)CC(=O)O
InChIKey: OQEBBZSWEGYTPG-UHFFFAOYSA-N
Summenformel: C4H9NO2
Durchschnittliche Molmasse: 103,12 g/mol
Monoisotopische Masse: 103,06332853

Überblick

3-aminobutanoic acid is a beta-amino acid that is butyric acid which is substituted by an amino group at position 3. It has a role as a metabolite. It is a monocarboxylic acid and a beta-amino acid. It is functionally related to a butyric acid. It is a conjugate acid of a 3-aminobutyrate. It is a tautomer of a 3-aminobutanoic acid zwitterion.

Namen und Bezeichner

Bevorzugter Name: Beta-Aminobutyric Acid
IUPAC: 3-aminobutanoic acid
Lokaler Name: DL-3-Aminobuttersure
Englischer Name: DL-3-Aminobutyric acid
Summenformel: C4H9NO2
Molmasse: 103.12

Namen und Synonyme

3-Aminobutanoic acid541-48-03-Aminobutyric acidbeta-Aminobutyric acidButanoic acid, 3-amino-3-methyl-beta-alanineNSC-773804282SA5CTSDTXSID4040975CHEBI:37081BABA cpdRefChem:567257

Weitere Namen anzeigen

DL-BABAH-DL-ABU(3)-OHH-DL-BETA-ABU-OHH-DL-ABU(BETA)-OH3-Methyl-b-alanine3-AMINOBUTYLIC ACIDRARECHEM AK HD C012DL-beta-homo-alanine

DTXCID2020975208-783-2220-617-0DL-3-Aminobutyric acid2835-82-7DL-3-AMINO-N-BUTYRIC ACIDDL-3-aminobutanoic acidBABA

Datenbank-Bezeichner

CAS: 2835-82-7、541-48-0
PubChem CID: 10932
DTXSID: DTXSID4040975
ChEMBL: CHEMBL1995111
ChEBI: CHEBI:37081
UNII: 4282SA5CTS
EC Number: 208-783-2、220-617-0
Nikkaji: J2.640I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -3,1
Polarare Oberfläche (TPSA): 63,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 7
Formalladung: 0
Komplexität: 72,1

Experimentelle und physikochemische Eigenschaften

Solubility1000 mg/mL at 25 °C

Melting Point193.0 °C

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt: 189 °C · 189 °C (dec.)(lit.)
Dichte: 1.23 · 1.2300 (estimate)
Brechungsindex: 1.465 · 1.4650 (estimate)
Löslichkeit: soluble
pka: 2 · pK2: 10.14(0) (25°C)
Wasserlöslichkeit: soluble
InChI: InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)
InChIKey: OQEBBZSWEGYTPG-UHFFFAOYSA-N
SMILES: C(N)(C)CC(=O)O
CAS Datenbank: 2835 · 2835-82-7(CAS DataBase Reference)
EPA chemische Informationen: 3 · Butanoic acid, 3-amino-(2835-82-7)

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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationButanoic acid, 3-amino-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)