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3-Pyridinemethanamine,N-(3-pyridinylmethyl)-

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Name

3-Pyridinemethanamine,N-(3-pyridinylmethyl)-

EINECS 216-753-5
CAS No. 1656-94-6 Density 1.118 g/cm3
PSA 37.81000 LogP 2.15730
Solubility N/A Melting Point N/A
Formula C12H13N3 Boiling Point 356.2 °C at 760 mmHg
Molecular Weight 199.255 Flash Point 169.2 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 1656-94-6 (3,3'-DIPICOLYLAMINE) Hazard Symbols IrritantXi
Synonyms

3,3'-Dipicolylamine;

Article Data 13

3-Pyridinemethanamine,N-(3-pyridinylmethyl)- Specification

The 3-Pyridinemethanamine,N-(3-pyridinylmethyl)-, with the CAS registry number 1656-94-6, is also known as 3,3'-Dipicolylamine. Its EINECS registry number is 216-753-5. This chemical's molecular formula is C12H13N3 and molecular weight is 199.2517. What's more, its systematic name is called 1-(Pyridin-3-yl)-N-(pyridin-3-ylmethyl)methanamine. Its Classification Code is Drug/Therapeutic Agent.

Physical properties about 3-Pyridinemethanamine,N-(3-pyridinylmethyl)- are: (1)ACD/LogP: 0.44; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.59; (4)ACD/LogD (pH 7.4): 0.39; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.13; (7)ACD/KOC (pH 5.5): 3.86; (8)ACD/KOC (pH 7.4): 36.9; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 29.02 Å2; (13)Index of Refraction: 1.589; (14)Molar Refractivity: 60.06 cm3; (15)Molar Volume: 178.2 cm3; (16)Polarizability: 23.81×10-24 cm3; (17)Surface Tension: 49.3 dyne/cm; (18)Density: 1.118 g/cm3; (19)Flash Point: 169.2 °C; (20)Enthalpy of Vaporization: 60.14 kJ/mol; (21)Boiling Point: 356.2 °C at 760 mmHg; (22)Vapour Pressure: 2.98E-05 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. It is harmful by inhalation, in contact with skin and swallowed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: n1cccc(c1)CNCc2cccnc2
(2) InChI: InChI=1/C12H13N3/c1-3-11(7-13-5-1)9-15-10-12-4-2-6-14-8-12/h1-8,15H,9-10H2
(3) InChIKey: FEBQXMFOLRVSGC-UHFFFAOYAY

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 250mg/kg (250mg/kg)   Pharmazie. Vol. 11, Pg. 242, 1956.
 

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