2-amino-1-(morpholin-4-yl)ethan-1-one hydrochloride

• ChemBase ID: 42261
• Molecular Formular: C6H13ClN2O2
• Molecular Mass: 180.63262
• Monoisotopic Mass: 180.06655535
• SMILES: N1(C(=O)CN)CCOCC1.Cl
• Canonical SMILES: NCC(=O)N1CCOCC1.Cl
• InChI: InChI=1S/C6H12N2O2.ClH/c7-5-6(9)8-1-3-10-4-2-8;/h1-5,7H2;1H
• InChIKey: XNMVLMPXYUXCBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(morpholin-4-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(morpholin-4-yl)ethanone hydrochloride
• Synonyms: 2-Amino-1-morpholino-1-ethanone hydrochloride; 2-amino-1-(morpholin-4-yl)ethan-1-one hydrochloride; 2-Amino-1-(morpholin-4-yl)ethan-1-one hydrochloride; 4-(Aminoacetyl)morpholine hydrochloride; 2-Amino-1-morpholinoethanone hydrochloride; 4-(Aminoacetyl)morpholine hydrochloride; 4-Glycylmorpholine hydrochloride; 2-Amino-1-(4-morpholinyl)ethanone hydrochloride

Database IDs

• CAS Number: 24152-96-3
• MDL Number: MFCD07366740
• Beilstein Number: 3702996
• PubChem SID: 162047024
• PubChem CID: 12291814

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.2134323
• LogD (pH = 7.4): -2.5293384
• Log P: -1.7255665
• Molar Refractivity: 36.6935 cm^3
• Polarizability: 14.520407 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): -1.055

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: >95%; ≥98.0% (TLC); 95%; 98%
• Empirical Formula (Hill Notation): C6H12N2O2 · HCl

DETAILS

Sigma Aldrich - 728306

Packaging
1 g in glass bottle