3-[(pyridin-3-ylmethyl)amino]propanenitrile

• ChemBase ID: 24292
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: N#CCCNCc1cnccc1
• Canonical SMILES: N#CCCNCc1cccnc1
• InChI: InChI=1S/C9H11N3/c10-4-2-6-12-8-9-3-1-5-11-7-9/h1,3,5,7,12H,2,6,8H2
• InChIKey: QLXCYILNQJKHLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyridin-3-ylmethyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(pyridin-3-ylmethyl)amino]propanenitrile
• Synonyms: 3-(3-Pyridylmethylamino)propionitrile; 3-[(3-Pyridinylmethyl)amino]propanenitrile; 3-{[(2-Cyanoethyl)amino]methyl}pyridine; 3-[(Pyridin-3-ylmethyl)amino]propanenitrile; 3-(3-吡啶甲氨基)丙腈

Database IDs

• CAS Number: 33611-48-2
• EC Number: 251-596-6
• MDL Number: MFCD00047455
• PubChem SID: 160987599
• PubChem CID: 118510

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3871864
• LogD (pH = 7.4): -0.049020443
• Log P: 0.08686713
• Molar Refractivity: 46.9124 cm^3
• Polarizability: 18.160189 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 241 °C/50 mmHg(lit.); 241°C/50mm
• Flash Point: 113 °C; 113°C; 235.4 °F
• Density: 1.078 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.533(lit.)

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H11N3