bis(pyridin-2-ylmethyl)amine

• ChemBase ID: 146677
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: c1ccnc(c1)CNCc1ccccn1
• Canonical SMILES: c1ccc(nc1)CNCc1ccccn1
• InChI: InChI=1S/C12H13N3/c1-3-7-14-11(5-1)9-13-10-12-6-2-4-8-15-12/h1-8,13H,9-10H2
• InChIKey: KXZQYLBVMZGIKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(pyridin-2-ylmethyl)amine; bis[(pyridin-2-yl)methyl]amine
• IUPAC Traditional name: bis(pyridin-2-ylmethyl)amine
• Synonyms: Bis(2-pyridylmethyl)amine; Di-(2-picolyl)amine; Bis(pyridin-2-ylMethyl)aMine; 双(2-吡啶甲基)胺; 二甲基吡啶胺

Database IDs

• CAS Number: 1539-42-0
• EC Number: 216-266-8
• MDL Number: MFCD00129044
• PubChem SID: 162240870; 24864040
• PubChem CID: 73759

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26584965
• LogD (pH = 7.4): 0.89964473
• Log P: 0.9836667
• Molar Refractivity: 58.5604 cm^3
• Polarizability: 23.350084 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 139-141 °C/1 mmHg(lit.)
• Density: 1.107 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.578(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H13N3

DETAILS

Sigma Aldrich - 385638

Packaging
1, 5 g in glass bottle