methyl 4-(aminomethyl)oxane-4-carboxylate hydrochloride

• ChemBase ID: 249183
• Molecular Formular: C8H16ClNO3
• Molecular Mass: 209.67054
• Monoisotopic Mass: 209.08187106
• SMILES: C1(C(=O)OC)(CN)CCOCC1.Cl
• Canonical SMILES: NCC1(CCOCC1)C(=O)OC.Cl
• InChI: InChI=1S/C8H15NO3.ClH/c1-11-7(10)8(6-9)2-4-12-5-3-8;/h2-6,9H2,1H3;1H
• InChIKey: YAZALZOFBRGMKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(aminomethyl)oxane-4-carboxylate hydrochloride
• IUPAC Traditional name: methyl 4-(aminomethyl)oxane-4-carboxylate hydrochloride
• Synonyms: methyl 4-(aminomethyl)oxane-4-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD16657128
• PubChem SID: 164305093
• PubChem CID: 53308476

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4560597
• LogD (pH = 7.4): -2.3843248
• Log P: -0.48808452
• Molar Refractivity: 44.0967 cm^3
• Polarizability: 17.755844 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -0.777

Product Information

• Purity: 95%