methyl 6-methylpiperidine-3-carboxylate

• ChemBase ID: 65941
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C1(CNC(CC1)C)C(=O)OC
• Canonical SMILES: COC(=O)C1CCC(NC1)C
• InChI: InChI=1S/C8H15NO2/c1-6-3-4-7(5-9-6)8(10)11-2/h6-7,9H,3-5H2,1-2H3
• InChIKey: AJUGGHOVBBTHCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-methylpiperidine-3-carboxylate
• IUPAC Traditional name: methyl 6-methylpiperidine-3-carboxylate
• Synonyms: Methyl 6-methylpiperidine-3-carboxylate

Database IDs

• CAS Number: 908245-03-4
• MDL Number: MFCD13178893
• PubChem SID: 162031680
• PubChem CID: 42628698

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5455263
• LogD (pH = 7.4): -1.3241806
• Log P: 0.59860873
• Molar Refractivity: 42.1092 cm^3
• Polarizability: 17.03371 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%