N-benzyl-4-methylpyridin-2-amine

• ChemBase ID: 150846
• Molecular Formular: C13H14N2
• Molecular Mass: 198.26366
• Monoisotopic Mass: 198.11569846
• SMILES: Cc1ccnc(c1)NCc1ccccc1
• Canonical SMILES: Cc1ccnc(c1)NCc1ccccc1
• InChI: InChI=1S/C13H14N2/c1-11-7-8-14-13(9-11)15-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,14,15)
• InChIKey: QHDJYTUZWBABGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-methylpyridin-2-amine
• IUPAC Traditional name: N-benzyl-4-methylpyridin-2-amine
• Synonyms: 2-Benzylamino-4-methylpyridine; 2-苄胺基-4-甲基吡啶

Database IDs

• CAS Number: 13021-71-1
• MDL Number: MFCD00006253
• PubChem SID: 24855058; 162245006
• PubChem CID: 83053

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7133256
• LogD (pH = 7.4): 2.7831476
• Log P: 3.0607035
• Molar Refractivity: 64.0622 cm^3
• Polarizability: 23.802963 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H14N2

DETAILS

Sigma Aldrich - 250430

Packaging
5 g in glass bottle