2-amino-N-(oxan-4-ylmethyl)propanamide hydrochloride

• ChemBase ID: 50059
• Molecular Formular: C9H19ClN2O2
• Molecular Mass: 222.71236
• Monoisotopic Mass: 222.11350554
• SMILES: C(=O)(NCC1CCOCC1)C(N)C.Cl
• Canonical SMILES: CC(C(=O)NCC1CCOCC1)N.Cl
• InChI: InChI=1S/C9H18N2O2.ClH/c1-7(10)9(12)11-6-8-2-4-13-5-3-8;/h7-8H,2-6,10H2,1H3,(H,11,12);1H
• InChIKey: UUQHTBNWONYHAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(oxan-4-ylmethyl)propanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(oxan-4-ylmethyl)propanamide hydrochloride
• Synonyms: 2-Amino-N-(tetrahydro-2H-pyran-4-ylmethyl)-propanamide hydrochloride

Database IDs

• MDL Number: MFCD13562865
• PubChem SID: 162054822
• PubChem CID: 53409073

CALCULATED PROPERTIES

• Acid pKa: 15.765352
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3945172
• LogD (pH = 7.4): -1.7672074
• Log P: -0.74019104
• Molar Refractivity: 50.5097 cm^3
• Polarizability: 20.017399 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false