3-methyl-2-[(oxan-4-yl)amino]butanoic acid hydrochloride

• ChemBase ID: 277758
• Molecular Formular: C10H20ClNO3
• Molecular Mass: 237.7237
• Monoisotopic Mass: 237.11317119
• SMILES: C(C(=O)O)(NC1CCOCC1)C(C)C.Cl
• Canonical SMILES: CC(C(C(=O)O)NC1CCOCC1)C.Cl
• InChI: InChI=1S/C10H19NO3.ClH/c1-7(2)9(10(12)13)11-8-3-5-14-6-4-8;/h7-9,11H,3-6H2,1-2H3,(H,12,13);1H
• InChIKey: IVNSHVYSZZVVDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-[(oxan-4-yl)amino]butanoic acid hydrochloride
• IUPAC Traditional name: 3-methyl-2-(oxan-4-ylamino)butanoic acid hydrochloride
• Synonyms: 3-methyl-2-(oxan-4-ylamino)butanoic acid hydrochloride

Database IDs

• MDL Number: MFCD19982428
• PubChem SID: 164333668
• PubChem CID: 54594740

CALCULATED PROPERTIES

• Acid pKa: 2.1215487
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7690324
• LogD (pH = 7.4): -1.769023
• Log P: -1.768933
• Molar Refractivity: 52.743 cm^3
• Polarizability: 21.174732 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): -1.898

Product Information

• Purity: 95%