2-amino-1-(morpholin-4-yl)butan-1-one

• ChemBase ID: 236068
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: C(=O)(N1CCOCC1)C(N)CC
• Canonical SMILES: CCC(C(=O)N1CCOCC1)N
• InChI: InChI=1S/C8H16N2O2/c1-2-7(9)8(11)10-3-5-12-6-4-10/h7H,2-6,9H2,1H3
• InChIKey: KCTSYDSISOQLMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(morpholin-4-yl)butan-1-one
• IUPAC Traditional name: 2-amino-1-(morpholin-4-yl)butan-1-one
• Synonyms: 2-amino-1-(morpholin-4-yl)butan-1-one

Database IDs

• MDL Number: MFCD12104493
• PubChem SID: 164291978
• PubChem CID: 22273198

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3182776
• LogD (pH = 7.4): -1.7085527
• Log P: -0.63427985
• Molar Refractivity: 45.7114 cm^3
• Polarizability: 18.182564 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.217

Product Information

• Purity: 95%