tert-butyl N-[4-(aminomethyl)pyridin-2-yl]carbamate

• ChemBase ID: 67489
• Molecular Formular: C11H17N3O2
• Molecular Mass: 223.27158
• Monoisotopic Mass: 223.1320768
• SMILES: C(=O)(Nc1cc(ccn1)CN)OC(C)(C)C
• Canonical SMILES: NCc1ccnc(c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17N3O2/c1-11(2,3)16-10(15)14-9-6-8(7-12)4-5-13-9/h4-6H,7,12H2,1-3H3,(H,13,14,15)
• InChIKey: MTLPTFRZCYSDNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-(aminomethyl)pyridin-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-(aminomethyl)pyridin-2-yl]carbamate
• Synonyms: (4-Aminomethylpyridin-2-yl)carbamic acid tert-butyl ester; tert-Butyl (4-(aminomethyl)pyridin-2-yl)carbamate; 2-(BOC-AMINO)-4-(AMINOMETHYL)PYRIDINE

Database IDs

• CAS Number: 639091-78-4
• MDL Number: MFCD06213871
• PubChem SID: 162033224
• PubChem CID: 21068468

CALCULATED PROPERTIES

• Acid pKa: 12.890811
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5588491
• LogD (pH = 7.4): -0.3800693
• Log P: 1.3867605
• Molar Refractivity: 62.9802 cm^3
• Polarizability: 23.897964 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%