methyl 4-(aminomethyl)oxane-4-carboxylate

• ChemBase ID: 801061
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: O1CCC(CC1)(C(=O)OC)CN
• Canonical SMILES: NCC1(CCOCC1)C(=O)OC
• InChI: InChI=1S/C8H15NO3/c1-11-7(10)8(6-9)2-4-12-5-3-8/h2-6,9H2,1H3
• InChIKey: VJTUCQHBOFWNQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(aminomethyl)oxane-4-carboxylate
• IUPAC Traditional name: methyl 4-(aminomethyl)oxane-4-carboxylate
• Synonyms: 4-Aminomethyl-tetrahydro-pyran-4-carboxylic acid methyl ester

Database IDs

• CAS Number: 793658-98-7

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

Product Information

• Purity: 97%