bis(pyridin-3-ylmethyl)amine

• ChemBase ID: 14810
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: n1cc(CNCc2cnccc2)ccc1
• Canonical SMILES: c1ccc(cn1)CNCc1cccnc1
• InChI: InChI=1S/C12H13N3/c1-3-11(7-13-5-1)9-15-10-12-4-2-6-14-8-12/h1-8,15H,9-10H2
• InChIKey: FEBQXMFOLRVSGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: bis(pyridin-3-ylmethyl)amine
• Synonyms: Bis-pyridin-3-ylmethyl-amine; 1-Pyridin-3-yl-N-(pyridin-3-ylmethyl)methanamine; Bis(3-pyridylmethyl)amine

Database IDs

• CAS Number: 1656-94-6
• MDL Number: MFCD00038043
• PubChem SID: 160978117
• PubChem CID: 74257

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8280226
• LogD (pH = 7.4): -0.10399368
• Log P: 0.82072294
• Molar Refractivity: 59.6048 cm^3
• Polarizability: 23.348358 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 168-170°C/0.3mm
• Density: 1.12

Safety Information

• Storage Warning: IRRITANT; Irritant/Air Sensitive/Store under Argon
• TSCA Listed: false