3-amino-1-(morpholin-4-yl)propan-1-one hydrochloride

• ChemBase ID: 48789
• Molecular Formular: C7H15ClN2O2
• Molecular Mass: 194.6592
• Monoisotopic Mass: 194.08220541
• SMILES: C(=O)(N1CCOCC1)CCN.Cl
• Canonical SMILES: NCCC(=O)N1CCOCC1.Cl
• InChI: InChI=1S/C7H14N2O2.ClH/c8-2-1-7(10)9-3-5-11-6-4-9;/h1-6,8H2;1H
• InChIKey: KRAZCOQCSUZPPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(morpholin-4-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 3-amino-1-(morpholin-4-yl)propan-1-one hydrochloride
• Synonyms: 3-Amino-1-(4-morpholinyl)-1-propanone hydrochloride; 3-morpholin-4-yl-3-oxopropan-1-amine hydrochloride

Database IDs

• CAS Number: 173336-90-8
• MDL Number: MFCD07366749
• PubChem SID: 162053552
• PubChem CID: 16281137

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.422605
• LogD (pH = 7.4): -3.1998675
• Log P: -1.4885538
• Molar Refractivity: 41.3929 cm^3
• Polarizability: 16.35 Å^3
• Polar Surface Area: 55.56 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.835

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl