[2-(tert-butoxy)pyridin-3-yl]methanamine

• ChemBase ID: 15035
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: c1(c(cccn1)CN)OC(C)(C)C
• Canonical SMILES: NCc1cccnc1OC(C)(C)C
• InChI: InChI=1S/C10H16N2O/c1-10(2,3)13-9-8(7-11)5-4-6-12-9/h4-6H,7,11H2,1-3H3
• InChIKey: YASWEPDVXCKCPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(tert-butoxy)pyridin-3-yl]methanamine
• IUPAC Traditional name: [2-(tert-butoxy)pyridin-3-yl]methanamine
• Synonyms: 3-(Aminomethyl)-2-tert-butoxypyridine; [2-(tert-Butoxy)pyridin-3-yl]methylamine; 3-(Aminomethyl)-2-(tert-butoxy)pyridine

Database IDs

• CAS Number: 6159-25-7; 849021-22-3
• MDL Number: MFCD06245525
• PubChem SID: 160978342
• PubChem CID: 2761004

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4043928
• LogD (pH = 7.4): 0.12754035
• Log P: 1.3720877
• Molar Refractivity: 52.9568 cm^3
• Polarizability: 20.841602 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 52-54°C/0.037mm; 52-54°C/0.05mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%