methyl 3-amino-2-(oxan-4-yl)propanoate hydrochloride

• ChemBase ID: 272070
• Molecular Formular: C9H18ClNO3
• Molecular Mass: 223.69712
• Monoisotopic Mass: 223.09752112
• SMILES: C(C(=O)OC)(C1CCOCC1)CN.Cl
• Canonical SMILES: NCC(C(=O)OC)C1CCOCC1.Cl
• InChI: InChI=1S/C9H17NO3.ClH/c1-12-9(11)8(6-10)7-2-4-13-5-3-7;/h7-8H,2-6,10H2,1H3;1H
• InChIKey: FEHUHFHZCSKIKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-2-(oxan-4-yl)propanoate hydrochloride
• IUPAC Traditional name: methyl 3-amino-2-(oxan-4-yl)propanoate hydrochloride
• Synonyms: methyl 3-amino-2-(oxan-4-yl)propanoate hydrochloride

Database IDs

• MDL Number: MFCD18089492
• PubChem SID: 164327980
• PubChem CID: 50988542

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.275718
• LogD (pH = 7.4): -2.1783326
• Log P: -0.31251106
• Molar Refractivity: 48.7453 cm^3
• Polarizability: 19.587364 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): -0.368

Product Information

• Purity: 95%