tert-butyl N-[5-(aminomethyl)pyridin-2-yl]carbamate

• ChemBase ID: 78210
• Molecular Formular: C11H17N3O2
• Molecular Mass: 223.27158
• Monoisotopic Mass: 223.1320768
• SMILES: N(c1ncc(cc1)CN)C(=O)OC(C)(C)C
• Canonical SMILES: NCc1ccc(nc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17N3O2/c1-11(2,3)16-10(15)14-9-5-4-8(6-12)7-13-9/h4-5,7H,6,12H2,1-3H3,(H,13,14,15)
• InChIKey: DFLQTVPEIMTXSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[5-(aminomethyl)pyridin-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[5-(aminomethyl)pyridin-2-yl]carbamate
• Synonyms: tert-Butyl (5-aminomethyl-2-pyridyl)carbamate; 2-(Boc-amino)-5-(aminomethyl)pyridine; 5-Aminomethyl-2-(Boc-amino)pyridine; tert-butyl 5-(aminomethyl)pyridin-2-ylcarbamate; 2-Amino-5-(aminomethyl)pyridine, 2-BOC protected; 2-(Boc-氨基)-5-(胺甲基)吡啶

Database IDs

• CAS Number: 187237-37-2
• MDL Number: MFCD07781132
• PubChem SID: 162043015
• PubChem CID: 42553118

CALCULATED PROPERTIES

• Acid pKa: 12.904896
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5481924
• LogD (pH = 7.4): -0.32840005
• Log P: 1.3867605
• Molar Refractivity: 62.9802 cm^3
• Polarizability: 23.898197 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-134°C

Safety Information

• Storage Warning: Air Sensitive; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%