tert-butyl 4-[3-(aminomethyl)pyridin-2-yl]piperidine-1-carboxylate

• ChemBase ID: 15049
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: N1(CCC(CC1)c1c(cccn1)CN)C(=O)OC(C)(C)C
• Canonical SMILES: NCc1cccnc1C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-9-6-12(7-10-19)14-13(11-17)5-4-8-18-14/h4-5,8,12H,6-7,9-11,17H2,1-3H3
• InChIKey: MLZXYGQBPCNTJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[3-(aminomethyl)pyridin-2-yl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[3-(aminomethyl)pyridin-2-yl]piperidine-1-carboxylate
• Synonyms: 1-N-Boc-4-(3-aminomethylpyridyl)piperidine

Database IDs

• CAS Number: 206274-21-7
• MDL Number: MFCD06246017
• PubChem SID: 160978356
• PubChem CID: 26188521

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5317876
• LogD (pH = 7.4): -0.2971186
• Log P: 1.399483
• Molar Refractivity: 82.3927 cm^3
• Polarizability: 32.378338 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-48°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%