methyl 4-aminooxane-4-carboxylate hydrochloride

• ChemBase ID: 101853
• Molecular Formular: C7H14ClNO3
• Molecular Mass: 195.64396
• Monoisotopic Mass: 195.06622099
• SMILES: C1(C(=O)OC)(N)CCOCC1.Cl
• Canonical SMILES: COC(=O)C1(N)CCOCC1.Cl
• InChI: InChI=1S/C7H13NO3.ClH/c1-10-6(9)7(8)2-4-11-5-3-7;/h2-5,8H2,1H3;1H
• InChIKey: VNPBPEQYIQVYDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-aminooxane-4-carboxylate hydrochloride
• IUPAC Traditional name: methyl 4-aminooxane-4-carboxylate hydrochloride
• Synonyms: methyl 4-aminotetrahydropyran-4-carboxylate hydrochloride

Database IDs

• CAS Number: 184698-41-7
• MDL Number: MFCD11226845
• PubChem SID: 162087997
• PubChem CID: 43811077

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.849345
• LogD (pH = 7.4): -1.2115043
• Log P: -0.81224823
• Molar Refractivity: 39.2878 cm^3
• Polarizability: 15.927211 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%